PubChemLite - Schembl1042965 (C22H21ClFNO4S)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)SC)C(=O)O

InChI

InChI=1S/C22H21ClFNO4S/c1-3-14(11-26)25-10-16(22(28)29)21(27)15-8-13(19(30-2)9-18(15)25)7-12-5-4-6-17(23)20(12)24/h4-6,8-10,14,26H,3,7,11H2,1-2H3,(H,28,29)/t14-/m0/s1

InChIKey

OHWLUSAXBGJVCN-AWEZNQCLSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-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]+	450.09368	198.8
[M+Na]+	472.07562	208.2
[M-H]-	448.07912	201.7
[M+NH4]+	467.12022	208.2
[M+K]+	488.04956	200.5
[M+H-H2O]+	432.08366	190.8
[M+HCOO]-	494.08460	204.3
[M+CH3COO]-	508.10025	228.2
[M+Na-2H]-	470.06107	195.5
[M]+	449.08585	205.8
[M]-	449.08695	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.09368

198.8

[M+Na]+

472.07562

208.2

[M-H]-

448.07912

201.7

[M+NH4]+

467.12022

208.2

[M+K]+

488.04956

200.5

[M+H-H2O]+

432.08366

190.8

[M+HCOO]-

494.08460

204.3

[M+CH3COO]-

508.10025

228.2

[M+Na-2H]-

470.06107

195.5

[M]+

449.08585

205.8

[M]-

449.08695

205.8

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

Schembl1042965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe