623935-67-1 (C24H21N3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC=C)C4=CC=CC=C4)OC

InChI

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

InChIKey

PAIMCOJSXKACJN-STZFKDTASA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

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	211.8
[M+Na]+	486.091668	222.5
[M-H]-	462.095174	222.0
[M+NH4]+	481.136273	221.4
[M+K]+	502.065608	213.8
[M+H-H2O]+	446.099710	204.0
[M+HCOO]-	508.100651	222.2
[M+CH3COO]-	522.116301	220.7
[M+Na-2H]-	484.077116	203.2
[M]+	463.10190142	217.4
[M]-	463.10299858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.109726

211.8

[M+Na]+

486.091668

222.5

[M-H]-

462.095174

222.0

[M+NH4]+

481.136273

221.4

[M+K]+

502.065608

213.8

[M+H-H2O]+

446.099710

204.0

[M+HCOO]-

508.100651

222.2

[M+CH3COO]-

522.116301

220.7

[M+Na-2H]-

484.077116

203.2

[M]+

463.10190142

217.4

[M]-

463.10299858

217.4

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

623935-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe