PubChemLite - 623940-50-1 (C31H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=C(C=C(C=C4)OCC=C)C)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C31H27N3O2S2/c1-4-16-36-26-14-15-27(22(3)17-26)29-24(20-34(32-29)25-8-6-5-7-9-25)18-28-30(35)33(31(37)38-28)19-23-12-10-21(2)11-13-23/h4-15,17-18,20H,1,16,19H2,2-3H3/b28-18-

InChIKey

XUIRDAHWZHZVJP-VEILYXNESA-N

Compound name

(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	538.16178	233.0
[M+Na]+	560.14372	243.1
[M-H]-	536.14722	245.8
[M+NH4]+	555.18832	239.4
[M+K]+	576.11766	232.3
[M+H-H2O]+	520.15176	223.9
[M+HCOO]-	582.15270	242.3
[M+CH3COO]-	596.16835	240.3
[M+Na-2H]-	558.12917	222.5
[M]+	537.15395	237.2
[M]-	537.15505	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.16178

233.0

[M+Na]+

560.14372

243.1

[M-H]-

536.14722

245.8

[M+NH4]+

555.18832

239.4

[M+K]+

576.11766

232.3

[M+H-H2O]+

520.15176

223.9

[M+HCOO]-

582.15270

242.3

[M+CH3COO]-

596.16835

240.3

[M+Na-2H]-

558.12917

222.5

[M]+

537.15395

237.2

[M]-

537.15505

237.2

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

623940-50-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe