339340-75-9 (C24H24N4O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)S(=O)(=O)N)N)C#N)OC

InChI

InChI=1S/C24H24N4O5S/c1-32-20-11-6-14(12-21(20)33-2)22-17(13-25)24(26)28(18-4-3-5-19(29)23(18)22)15-7-9-16(10-8-15)34(27,30)31/h6-12,22H,3-5,26H2,1-2H3,(H2,27,30,31)

InChIKey

MMLFQLRSOWMBKN-UHFFFAOYSA-N

Compound name

4-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-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]+	481.154006	224.6
[M+Na]+	503.135948	233.5
[M-H]-	479.139454	230.5
[M+NH4]+	498.180553	230.0
[M+K]+	519.109888	226.5
[M+H-H2O]+	463.143990	208.8
[M+HCOO]-	525.144931	232.8
[M+CH3COO]-	539.160581	248.4
[M+Na-2H]-	501.121396	222.7
[M]+	480.14618142	220.1
[M]-	480.14727858	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.154006

224.6

[M+Na]+

503.135948

233.5

[M-H]-

479.139454

230.5

[M+NH4]+

498.180553

230.0

[M+K]+

519.109888

226.5

[M+H-H2O]+

463.143990

208.8

[M+HCOO]-

525.144931

232.8

[M+CH3COO]-

539.160581

248.4

[M+Na-2H]-

501.121396

222.7

[M]+

480.14618142

220.1

[M]-

480.14727858

220.1

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

339340-75-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe