PubChemLite - 8-(difluoromethoxy)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (C31H27F3N6O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F

InChI

InChI=1S/C31H27F3N6O5/c1-44-25-5-3-2-4-24(25)37-10-12-38(13-11-37)27-23(32)14-21-26(29(27)45-31(33)34)40(16-22(28(21)41)30(42)43)20-8-6-19(7-9-20)15-39-18-35-17-36-39/h2-9,14,16-18,31H,10-13,15H2,1H3,(H,42,43)

InChIKey

RZKIIYMLFDOTKY-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-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]+	621.20678	246.3
[M+Na]+	643.18872	253.2
[M-H]-	619.19222	250.9
[M+NH4]+	638.23332	240.4
[M+K]+	659.16266	244.1
[M+H-H2O]+	603.19676	227.9
[M+HCOO]-	665.19770	251.1
[M+CH3COO]-	679.21335	248.6
[M+Na-2H]-	641.17417	240.0
[M]+	620.19895	245.3
[M]-	620.20005	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.20678

246.3

[M+Na]+

643.18872

253.2

[M-H]-

619.19222

250.9

[M+NH4]+

638.23332

240.4

[M+K]+

659.16266

244.1

[M+H-H2O]+

603.19676

227.9

[M+HCOO]-

665.19770

251.1

[M+CH3COO]-

679.21335

248.6

[M+Na-2H]-

641.17417

240.0

[M]+

620.19895

245.3

[M]-

620.20005

245.3

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

8-(difluoromethoxy)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-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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