PubChemLite - 378757-85-8 (C31H37N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OCCCC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C31H37N3O2S2/c1-4-7-12-23(6-3)21-33-30(35)28(38-31(33)37)20-25-22-34(26-13-10-9-11-14-26)32-29(25)24-15-17-27(18-16-24)36-19-8-5-2/h9-11,13-18,20,22-23H,4-8,12,19,21H2,1-3H3/b28-20-

InChIKey

BWTWDAIKKYFIGN-RRAHZORUSA-N

Compound name

(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-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]+	548.23998	234.7
[M+Na]+	570.22192	241.1
[M-H]-	546.22542	243.2
[M+NH4]+	565.26652	240.7
[M+K]+	586.19586	231.7
[M+H-H2O]+	530.22996	225.6
[M+HCOO]-	592.23090	241.5
[M+CH3COO]-	606.24655	247.6
[M+Na-2H]-	568.20737	223.0
[M]+	547.23215	240.8
[M]-	547.23325	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.23998

234.7

[M+Na]+

570.22192

241.1

[M-H]-

546.22542

243.2

[M+NH4]+

565.26652

240.7

[M+K]+

586.19586

231.7

[M+H-H2O]+

530.22996

225.6

[M+HCOO]-

592.23090

241.5

[M+CH3COO]-

606.24655

247.6

[M+Na-2H]-

568.20737

223.0

[M]+

547.23215

240.8

[M]-

547.23325

240.8

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

378757-85-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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