PubChemLite - Schembl1042974 (C21H19ClFNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClFNO5/c1-11(10-25)24-9-15(21(27)28)20(26)14-7-12(8-17(29-2)19(14)24)6-13-4-3-5-16(22)18(13)23/h3-5,7-9,11,25H,6,10H2,1-2H3,(H,27,28)/t11-/m0/s1

InChIKey

PQZSMOXNWHDGCO-NSHDSACASA-N

Compound name

6-[(3-chloro-2-fluorophenyl)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]+	420.10085	192.7
[M+Na]+	442.08279	203.0
[M-H]-	418.08629	196.0
[M+NH4]+	437.12739	202.7
[M+K]+	458.05673	196.9
[M+H-H2O]+	402.09083	184.1
[M+HCOO]-	464.09177	203.7
[M+CH3COO]-	478.10742	224.3
[M+Na-2H]-	440.06824	191.5
[M]+	419.09302	198.6
[M]-	419.09412	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.10085

192.7

[M+Na]+

442.08279

203.0

[M-H]-

418.08629

196.0

[M+NH4]+

437.12739

202.7

[M+K]+

458.05673

196.9

[M+H-H2O]+

402.09083

184.1

[M+HCOO]-

464.09177

203.7

[M+CH3COO]-

478.10742

224.3

[M+Na-2H]-

440.06824

191.5

[M]+

419.09302

198.6

[M]-

419.09412

198.6

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

Schembl1042974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe