PubChemLite - Chembl311022 (C25H26F2N6O3S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)C/C(=N/NC(=S)N)/C4=CC=CC=C4)F)C(=O)O

InChI

InChI=1S/C25H26F2N6O3S/c1-2-32-13-17(24(35)36)23(34)16-12-18(26)22(20(27)21(16)32)33-10-8-31(9-11-33)14-19(29-30-25(28)37)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3,(H,35,36)(H3,28,30,37)/b29-19-

InChIKey

UQVARMCDAPWMFS-CEUNXORHSA-N

Compound name

7-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-phenylethyl]piperazin-1-yl]-1-ethyl-6,8-difluoro-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]+	529.18282	222.6
[M+Na]+	551.16476	227.1
[M-H]-	527.16826	225.1
[M+NH4]+	546.20936	224.0
[M+K]+	567.13870	219.3
[M+H-H2O]+	511.17280	209.6
[M+HCOO]-	573.17374	229.3
[M+CH3COO]-	587.18939	254.9
[M+Na-2H]-	549.15021	219.1
[M]+	528.17499	218.8
[M]-	528.17609	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.18282

222.6

[M+Na]+

551.16476

227.1

[M-H]-

527.16826

225.1

[M+NH4]+

546.20936

224.0

[M+K]+

567.13870

219.3

[M+H-H2O]+

511.17280

209.6

[M+HCOO]-

573.17374

229.3

[M+CH3COO]-

587.18939

254.9

[M+Na-2H]-

549.15021

219.1

[M]+

528.17499

218.8

[M]-

528.17609

218.8

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

Chembl311022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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