PubChemLite - 623935-62-6 (C25H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H25N3O3S2/c1-4-5-13-27-24(29)22(33-25(27)32)15-18-16-28(19-9-7-6-8-10-19)26-23(18)17-11-12-20(30-2)21(14-17)31-3/h6-12,14-16H,4-5,13H2,1-3H3/b22-15-

InChIKey

JHDHMCMERZQLNE-JCMHNJIXSA-N

Compound name

(5Z)-3-butyl-5-[[3-(3,4-dimethoxyphenyl)-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]+	480.14101	215.5
[M+Na]+	502.12295	225.5
[M-H]-	478.12645	225.5
[M+NH4]+	497.16755	224.6
[M+K]+	518.09689	217.3
[M+H-H2O]+	462.13099	207.5
[M+HCOO]-	524.13193	225.4
[M+CH3COO]-	538.14758	224.0
[M+Na-2H]-	500.10840	206.7
[M]+	479.13318	222.1
[M]-	479.13428	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14101

215.5

[M+Na]+

502.12295

225.5

[M-H]-

478.12645

225.5

[M+NH4]+

497.16755

224.6

[M+K]+

518.09689

217.3

[M+H-H2O]+

462.13099

207.5

[M+HCOO]-

524.13193

225.4

[M+CH3COO]-

538.14758

224.0

[M+Na-2H]-

500.10840

206.7

[M]+

479.13318

222.1

[M]-

479.13428

222.1

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

623935-62-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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