PubChemLite - 623940-51-2 (C31H37N3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C31H37N3OS2/c1-2-3-4-5-6-7-8-9-10-17-22-33-30(35)28(37-31(33)36)23-26-24-34(27-20-15-12-16-21-27)32-29(26)25-18-13-11-14-19-25/h11-16,18-21,23-24H,2-10,17,22H2,1H3/b28-23-

InChIKey

LJWPRMNTEYOREB-NFFVHWSESA-N

Compound name

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-dodecyl-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]+	532.24508	231.0
[M+Na]+	554.22702	237.6
[M-H]-	530.23052	239.1
[M+NH4]+	549.27162	237.8
[M+K]+	570.20096	226.9
[M+H-H2O]+	514.23506	221.5
[M+HCOO]-	576.23600	238.8
[M+CH3COO]-	590.25165	236.9
[M+Na-2H]-	552.21247	220.3
[M]+	531.23725	235.9
[M]-	531.23835	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.24508

231.0

[M+Na]+

554.22702

237.6

[M-H]-

530.23052

239.1

[M+NH4]+

549.27162

237.8

[M+K]+

570.20096

226.9

[M+H-H2O]+

514.23506

221.5

[M+HCOO]-

576.23600

238.8

[M+CH3COO]-

590.25165

236.9

[M+Na-2H]-

552.21247

220.3

[M]+

531.23725

235.9

[M]-

531.23835

235.9

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

623940-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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