PubChemLite - 3-quinolinecarboxylic acid, 7-[4-(2-benzoxazolyl)-1-piperazinyl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-1,4-dihydro-4-oxo- (C25H21F3N4O5)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)N4CCN(CC4)C5=NC6=CC=CC=C6O5)F)C(=O)O

InChI

InChI=1S/C25H21F3N4O5/c26-16-11-14-19(32(13-5-6-13)12-15(21(14)33)23(34)35)22(37-24(27)28)20(16)30-7-9-31(10-8-30)25-29-17-3-1-2-4-18(17)36-25/h1-4,11-13,24H,5-10H2,(H,34,35)

InChIKey

SQDUAZTWLWWRSI-UHFFFAOYSA-N

Compound name

7-[4-(1,3-benzoxazol-2-yl)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]+	515.15368	222.7
[M+Na]+	537.13562	233.1
[M-H]-	513.13912	228.1
[M+NH4]+	532.18022	220.3
[M+K]+	553.10956	225.0
[M+H-H2O]+	497.14366	209.1
[M+HCOO]-	559.14460	229.9
[M+CH3COO]-	573.16025	227.8
[M+Na-2H]-	535.12107	218.0
[M]+	514.14585	224.4
[M]-	514.14695	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.15368

222.7

[M+Na]+

537.13562

233.1

[M-H]-

513.13912

228.1

[M+NH4]+

532.18022

220.3

[M+K]+

553.10956

225.0

[M+H-H2O]+

497.14366

209.1

[M+HCOO]-

559.14460

229.9

[M+CH3COO]-

573.16025

227.8

[M+Na-2H]-

535.12107

218.0

[M]+

514.14585

224.4

[M]-

514.14695

224.4

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

3-quinolinecarboxylic acid, 7-[4-(2-benzoxazolyl)-1-piperazinyl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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