PubChemLite - Chembl187877 (C22H21F3N4O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)N)C(=O)O

InChI

InChI=1S/C22H21F3N4O3/c1-27-12-16(21(31)32)20(30)15-10-17(26)19(11-18(15)27)29-7-5-28(6-8-29)14-4-2-3-13(9-14)22(23,24)25/h2-4,9-12H,5-8,26H2,1H3,(H,31,32)

InChIKey

BYOQIDVUBQOVAI-UHFFFAOYSA-N

Compound name

6-amino-1-methyl-4-oxo-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]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]+	447.16388	209.3
[M+Na]+	469.14582	217.3
[M-H]-	445.14932	210.5
[M+NH4]+	464.19042	213.8
[M+K]+	485.11976	209.7
[M+H-H2O]+	429.15386	195.4
[M+HCOO]-	491.15480	217.0
[M+CH3COO]-	505.17045	233.4
[M+Na-2H]-	467.13127	207.8
[M]+	446.15605	202.3
[M]-	446.15715	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.16388

209.3

[M+Na]+

469.14582

217.3

[M-H]-

445.14932

210.5

[M+NH4]+

464.19042

213.8

[M+K]+

485.11976

209.7

[M+H-H2O]+

429.15386

195.4

[M+HCOO]-

491.15480

217.0

[M+CH3COO]-

505.17045

233.4

[M+Na-2H]-

467.13127

207.8

[M]+

446.15605

202.3

[M]-

446.15715

202.3

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

Chembl187877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe