PubChemLite - Schembl1042962 (C21H18ClF2NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H](CO)N1C=C(C(=O)C2=C1C(=CC(=C2)CC3=C(C=CC(=C3F)Cl)F)OC)C(=O)O

InChI

InChI=1S/C21H18ClF2NO5/c1-10(9-26)25-8-14(21(28)29)20(27)13-6-11(7-17(30-2)19(13)25)5-12-16(23)4-3-15(22)18(12)24/h3-4,6-8,10,26H,5,9H2,1-2H3,(H,28,29)/t10-/m0/s1

InChIKey

XAKWBWRFEPIBGN-JTQLQIEISA-N

Compound name

6-[(3-chloro-2,6-difluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-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]+	438.09145	195.5
[M+Na]+	460.07339	206.7
[M-H]-	436.07689	197.8
[M+NH4]+	455.11799	205.0
[M+K]+	476.04733	200.3
[M+H-H2O]+	420.08143	186.1
[M+HCOO]-	482.08237	205.4
[M+CH3COO]-	496.09802	228.2
[M+Na-2H]-	458.05884	193.0
[M]+	437.08362	200.7
[M]-	437.08472	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.09145

195.5

[M+Na]+

460.07339

206.7

[M-H]-

436.07689

197.8

[M+NH4]+

455.11799

205.0

[M+K]+

476.04733

200.3

[M+H-H2O]+

420.08143

186.1

[M+HCOO]-

482.08237

205.4

[M+CH3COO]-

496.09802

228.2

[M+Na-2H]-

458.05884

193.0

[M]+

437.08362

200.7

[M]-

437.08472

200.7

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

Schembl1042962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe