PubChemLite - 623935-83-1 (C29H25N3O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C29H25N3O4S2/c1-34-23-12-9-19(10-13-23)17-31-28(33)26(38-29(31)37)16-21-18-32(22-7-5-4-6-8-22)30-27(21)20-11-14-24(35-2)25(15-20)36-3/h4-16,18H,17H2,1-3H3/b26-16-

InChIKey

PHKZHOUGHAFIHN-QQXSKIMKSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methoxyphenyl)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]+	544.13594	231.1
[M+Na]+	566.11788	240.9
[M-H]-	542.12138	244.2
[M+NH4]+	561.16248	237.0
[M+K]+	582.09182	232.5
[M+H-H2O]+	526.12592	222.2
[M+HCOO]-	588.12686	241.2
[M+CH3COO]-	602.14251	238.7
[M+Na-2H]-	564.10333	222.4
[M]+	543.12811	237.9
[M]-	543.12921	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.13594

231.1

[M+Na]+

566.11788

240.9

[M-H]-

542.12138

244.2

[M+NH4]+

561.16248

237.0

[M+K]+

582.09182

232.5

[M+H-H2O]+

526.12592

222.2

[M+HCOO]-

588.12686

241.2

[M+CH3COO]-

602.14251

238.7

[M+Na-2H]-

564.10333

222.4

[M]+

543.12811

237.9

[M]-

543.12921

237.9

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

623935-83-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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