PubChemLite - Chembl159998 (C23H22F3N3O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C23H22F3N3O4/c1-27-12-14(23(31)32)21(30)13-11-15(24)20(18(19(13)27)22(25)26)29-9-7-28(8-10-29)16-5-3-4-6-17(16)33-2/h3-6,11-12,22H,7-10H2,1-2H3,(H,31,32)

InChIKey

NTZBALFGRYKYKZ-UHFFFAOYSA-N

Compound name

8-(difluoromethyl)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxoquinoline-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]+	462.16353	211.1
[M+Na]+	484.14547	219.3
[M-H]-	460.14897	212.6
[M+NH4]+	479.19007	215.3
[M+K]+	500.11941	212.4
[M+H-H2O]+	444.15351	196.5
[M+HCOO]-	506.15445	218.7
[M+CH3COO]-	520.17010	236.0
[M+Na-2H]-	482.13092	206.6
[M]+	461.15570	207.7
[M]-	461.15680	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16353

211.1

[M+Na]+

484.14547

219.3

[M-H]-

460.14897

212.6

[M+NH4]+

479.19007

215.3

[M+K]+

500.11941

212.4

[M+H-H2O]+

444.15351

196.5

[M+HCOO]-

506.15445

218.7

[M+CH3COO]-

520.17010

236.0

[M+Na-2H]-

482.13092

206.6

[M]+

461.15570

207.7

[M]-

461.15680

207.7

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

Chembl159998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe