PubChemLite - Schembl1044932 (C21H18ClFN2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)CCO)CC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C21H18ClFN2O5/c1-11(27)24-17-9-12(7-13-3-2-4-16(22)18(13)23)8-14-19(17)25(5-6-26)10-15(20(14)28)21(29)30/h2-4,8-10,26H,5-7H2,1H3,(H,24,27)(H,29,30)

InChIKey

JITIJEKQMCAMHE-UHFFFAOYSA-N

Compound name

8-acetamido-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-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]+	433.09612	196.6
[M+Na]+	455.07806	206.2
[M-H]-	431.08156	199.8
[M+NH4]+	450.12266	205.6
[M+K]+	471.05200	199.7
[M+H-H2O]+	415.08610	187.8
[M+HCOO]-	477.08704	208.8
[M+CH3COO]-	491.10269	228.4
[M+Na-2H]-	453.06351	195.9
[M]+	432.08829	201.0
[M]-	432.08939	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.09612

196.6

[M+Na]+

455.07806

206.2

[M-H]-

431.08156

199.8

[M+NH4]+

450.12266

205.6

[M+K]+

471.05200

199.7

[M+H-H2O]+

415.08610

187.8

[M+HCOO]-

477.08704

208.8

[M+CH3COO]-

491.10269

228.4

[M+Na-2H]-

453.06351

195.9

[M]+

432.08829

201.0

[M]-

432.08939

201.0

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

Schembl1044932

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe