PubChemLite - Schembl1043829 (C22H21ClFN3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C=NC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2CCO)C(=O)O

InChI

InChI=1S/C22H21ClFN3O4/c1-26(2)12-25-18-10-19-15(21(29)16(22(30)31)11-27(19)6-7-28)9-14(18)8-13-4-3-5-17(23)20(13)24/h3-5,9-12,28H,6-8H2,1-2H3,(H,30,31)

InChIKey

ORHGLIXUAXCPJG-UHFFFAOYSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-7-(dimethylaminomethylideneamino)-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]+	446.12773	203.5
[M+Na]+	468.10967	212.9
[M-H]-	444.11317	209.2
[M+NH4]+	463.15427	213.1
[M+K]+	484.08361	207.0
[M+H-H2O]+	428.11771	193.7
[M+HCOO]-	490.11865	219.1
[M+CH3COO]-	504.13430	238.5
[M+Na-2H]-	466.09512	203.4
[M]+	445.11990	209.7
[M]-	445.12100	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.12773

203.5

[M+Na]+

468.10967

212.9

[M-H]-

444.11317

209.2

[M+NH4]+

463.15427

213.1

[M+K]+

484.08361

207.0

[M+H-H2O]+

428.11771

193.7

[M+HCOO]-

490.11865

219.1

[M+CH3COO]-

504.13430

238.5

[M+Na-2H]-

466.09512

203.4

[M]+

445.11990

209.7

[M]-

445.12100

209.7

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

Schembl1043829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe