PubChemLite - 623936-44-7 (C31H37N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=C(C(=CC=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S

InChI

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

InChIKey

BIFMDSJZOBCXMX-USHMODERSA-N

Compound name

(5Z)-3-heptyl-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-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]+	548.23998	234.9
[M+Na]+	570.22192	242.0
[M-H]-	546.22542	243.7
[M+NH4]+	565.26652	241.2
[M+K]+	586.19586	232.5
[M+H-H2O]+	530.22996	226.1
[M+HCOO]-	592.23090	241.6
[M+CH3COO]-	606.24655	248.8
[M+Na-2H]-	568.20737	222.5
[M]+	547.23215	241.4
[M]-	547.23325	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.23998

234.9

[M+Na]+

570.22192

242.0

[M-H]-

546.22542

243.7

[M+NH4]+

565.26652

241.2

[M+K]+

586.19586

232.5

[M+H-H2O]+

530.22996

226.1

[M+HCOO]-

592.23090

241.6

[M+CH3COO]-

606.24655

248.8

[M+Na-2H]-

568.20737

222.5

[M]+

547.23215

241.4

[M]-

547.23325

241.4

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

623936-44-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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