311782-80-6 (C23H20N4O5S)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)S(=O)(=O)N)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1

InChI

InChI=1S/C23H20N4O5S/c24-11-16-21(13-4-9-19-20(10-13)32-12-31-19)22-17(2-1-3-18(22)28)27(23(16)25)14-5-7-15(8-6-14)33(26,29)30/h4-10,21H,1-3,12,25H2,(H2,26,29,30)

InChIKey

RHHOGQLIGJYVSH-UHFFFAOYSA-N

Compound name

4-[2-amino-4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

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]+	465.122726	218.6
[M+Na]+	487.104668	229.1
[M-H]-	463.108174	226.3
[M+NH4]+	482.149273	224.8
[M+K]+	503.078608	222.4
[M+H-H2O]+	447.112710	204.3
[M+HCOO]-	509.113651	225.3
[M+CH3COO]-	523.129301	224.6
[M+Na-2H]-	485.090116	218.2
[M]+	464.11490142	213.6
[M]-	464.11599858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.122726

218.6

[M+Na]+

487.104668

229.1

[M-H]-

463.108174

226.3

[M+NH4]+

482.149273

224.8

[M+K]+

503.078608

222.4

[M+H-H2O]+

447.112710

204.3

[M+HCOO]-

509.113651

225.3

[M+CH3COO]-

523.129301

224.6

[M+Na-2H]-

485.090116

218.2

[M]+

464.11490142

213.6

[M]-

464.11599858

213.6

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

311782-80-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe