PubChemLite - 623935-28-4 (C31H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)C)C5=CC=CC=C5

InChI

InChI=1S/C31H29N3O2S2/c1-3-4-18-36-27-16-14-24(15-17-27)29-25(21-34(32-29)26-8-6-5-7-9-26)19-28-30(35)33(31(37)38-28)20-23-12-10-22(2)11-13-23/h5-17,19,21H,3-4,18,20H2,1-2H3/b28-19-

InChIKey

PTWFPNRIQLZNQI-USHMODERSA-N

Compound name

(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methylphenyl)methyl]-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]+	540.17738	232.3
[M+Na]+	562.15932	241.5
[M-H]-	538.16282	244.7
[M+NH4]+	557.20392	238.5
[M+K]+	578.13326	231.2
[M+H-H2O]+	522.16736	222.9
[M+HCOO]-	584.16830	241.6
[M+CH3COO]-	598.18395	239.4
[M+Na-2H]-	560.14477	222.6
[M]+	539.16955	236.8
[M]-	539.17065	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.17738

232.3

[M+Na]+

562.15932

241.5

[M-H]-

538.16282

244.7

[M+NH4]+

557.20392

238.5

[M+K]+

578.13326

231.2

[M+H-H2O]+

522.16736

222.9

[M+HCOO]-

584.16830

241.6

[M+CH3COO]-

598.18395

239.4

[M+Na-2H]-

560.14477

222.6

[M]+

539.16955

236.8

[M]-

539.17065

236.8

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

623935-28-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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