PubChemLite - Chembl317853 (C24H21ClF3N3O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)N4CCN(CC4)C5=CC=C(C=C5)Cl)F)C(=O)O

InChI

InChI=1S/C24H21ClF3N3O4/c25-13-1-3-14(4-2-13)29-7-9-30(10-8-29)20-18(26)11-16-19(22(20)35-24(27)28)31(15-5-6-15)12-17(21(16)32)23(33)34/h1-4,11-12,15,24H,5-10H2,(H,33,34)

InChIKey

HGYSPPCRXSMABN-UHFFFAOYSA-N

Compound name

7-[4-(4-chlorophenyl)piperazin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-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]+	508.12456	214.5
[M+Na]+	530.10650	223.9
[M-H]-	506.11000	218.4
[M+NH4]+	525.15110	213.3
[M+K]+	546.08044	214.7
[M+H-H2O]+	490.11454	200.7
[M+HCOO]-	552.11548	218.5
[M+CH3COO]-	566.13113	219.5
[M+Na-2H]-	528.09195	209.6
[M]+	507.11673	214.9
[M]-	507.11783	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.12456

214.5

[M+Na]+

530.10650

223.9

[M-H]-

506.11000

218.4

[M+NH4]+

525.15110

213.3

[M+K]+

546.08044

214.7

[M+H-H2O]+

490.11454

200.7

[M+HCOO]-

552.11548

218.5

[M+CH3COO]-

566.13113

219.5

[M+Na-2H]-

528.09195

209.6

[M]+

507.11673

214.9

[M]-

507.11783

214.9

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

Chembl317853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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