PubChemLite - 7-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (C30H22ClF5N6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC(=C(C=C2)Cl)C(F)(F)F)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F

InChI

InChI=1S/C30H22ClF5N6O3/c31-23-6-5-19(11-22(23)30(34,35)36)39-7-9-40(10-8-39)27-24(32)12-20-26(25(27)33)42(14-21(28(20)43)29(44)45)18-3-1-17(2-4-18)13-41-16-37-15-38-41/h1-6,11-12,14-16H,7-10,13H2,(H,44,45)

InChIKey

CDRVHQQTDUDUJI-UHFFFAOYSA-N

Compound name

7-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	645.14348	251.8
[M+Na]+	667.12542	262.4
[M-H]-	643.12892	254.3
[M+NH4]+	662.17002	246.8
[M+K]+	683.09936	250.2
[M+H-H2O]+	627.13346	232.3
[M+HCOO]-	689.13440	249.6
[M+CH3COO]-	703.15005	253.9
[M+Na-2H]-	665.11087	245.2
[M]+	644.13565	249.3
[M]-	644.13675	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.14348

251.8

[M+Na]+

667.12542

262.4

[M-H]-

643.12892

254.3

[M+NH4]+

662.17002

246.8

[M+K]+

683.09936

250.2

[M+H-H2O]+

627.13346

232.3

[M+HCOO]-

689.13440

249.6

[M+CH3COO]-

703.15005

253.9

[M+Na-2H]-

665.11087

245.2

[M]+

644.13565

249.3

[M]-

644.13675

249.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

7-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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