Ns00117928 (C17H15ClN2O6S)

Structural Information

Molecular Formula

SMILES

C\1CN(C2=C(/C1=N\OS(=O)(=O)O)C=CC(=C2)Cl)C(=O)C3=CC=CC=C3CO

InChI

InChI=1S/C17H15ClN2O6S/c18-12-5-6-14-15(19-26-27(23,24)25)7-8-20(16(14)9-12)17(22)13-4-2-1-3-11(13)10-21/h1-6,9,21H,7-8,10H2,(H,23,24,25)/b19-15-

InChIKey

UWLKENAFCQWAPV-CYVLTUHYSA-N

Compound name

[(Z)-[7-chloro-1-[2-(hydroxymethyl)benzoyl]-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate

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]+	411.041216	186.6
[M+Na]+	433.023158	194.1
[M-H]-	409.026664	191.5
[M+NH4]+	428.067763	196.9
[M+K]+	448.997098	189.0
[M+H-H2O]+	393.031200	179.7
[M+HCOO]-	455.032141	194.8
[M+CH3COO]-	469.047791	216.9
[M+Na-2H]-	431.008606	190.3
[M]+	410.03339142	191.4
[M]-	410.03448858	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.041216

186.6

[M+Na]+

433.023158

194.1

[M-H]-

409.026664

191.5

[M+NH4]+

428.067763

196.9

[M+K]+

448.997098

189.0

[M+H-H2O]+

393.031200

179.7

[M+HCOO]-

455.032141

194.8

[M+CH3COO]-

469.047791

216.9

[M+Na-2H]-

431.008606

190.3

[M]+

410.03339142

191.4

[M]-

410.03448858

191.4

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

Ns00117928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe