617694-08-3 (C24H21N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC=C)/C2=O

InChI

InChI=1S/C24H21N3O3S2/c1-4-11-26-23(30)21(32-24(26)31)20-16-7-5-6-8-18(16)27(22(20)29)13-19(28)25-17-12-14(2)9-10-15(17)3/h4-10,12H,1,11,13H2,2-3H3,(H,25,28)/b21-20-

InChIKey

SHXZRUKOOPZCLI-MRCUWXFGSA-N

Compound name

N-(2,5-dimethylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide

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]+	464.109726	212.6
[M+Na]+	486.091668	221.8
[M-H]-	462.095174	221.0
[M+NH4]+	481.136273	224.2
[M+K]+	502.065608	213.0
[M+H-H2O]+	446.099710	206.6
[M+HCOO]-	508.100651	221.0
[M+CH3COO]-	522.116301	234.9
[M+Na-2H]-	484.077116	204.4
[M]+	463.10190142	215.8
[M]-	463.10299858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.109726

212.6

[M+Na]+

486.091668

221.8

[M-H]-

462.095174

221.0

[M+NH4]+

481.136273

224.2

[M+K]+

502.065608

213.0

[M+H-H2O]+

446.099710

206.6

[M+HCOO]-

508.100651

221.0

[M+CH3COO]-

522.116301

234.9

[M+Na-2H]-

484.077116

204.4

[M]+

463.10190142

215.8

[M]-

463.10299858

215.8

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

617694-08-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe