PubChemLite - Schembl1044714 (C23H22ClFN2O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=CC3=C(C=C2CC4=C(C(=CC=C4)Cl)F)C(=O)C(=CN3CCO)C(=O)O

InChI

InChI=1S/C23H22ClFN2O4/c24-18-5-3-4-14(21(18)25)10-15-11-16-20(12-19(15)26-6-1-2-7-26)27(8-9-28)13-17(22(16)29)23(30)31/h3-5,11-13,28H,1-2,6-10H2,(H,30,31)

InChIKey

XVBJFXZSBZQOBN-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-pyrrolidin-1-ylquinoline-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]+	445.13248	203.9
[M+Na]+	467.11442	212.7
[M-H]-	443.11792	208.4
[M+NH4]+	462.15902	212.7
[M+K]+	483.08836	204.6
[M+H-H2O]+	427.12246	193.9
[M+HCOO]-	489.12340	212.7
[M+CH3COO]-	503.13905	211.7
[M+Na-2H]-	465.09987	200.0
[M]+	444.12465	205.4
[M]-	444.12575	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.13248

203.9

[M+Na]+

467.11442

212.7

[M-H]-

443.11792

208.4

[M+NH4]+

462.15902

212.7

[M+K]+

483.08836

204.6

[M+H-H2O]+

427.12246

193.9

[M+HCOO]-

489.12340

212.7

[M+CH3COO]-

503.13905

211.7

[M+Na-2H]-

465.09987

200.0

[M]+

444.12465

205.4

[M]-

444.12575

205.4

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

Schembl1044714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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