PubChemLite - 623935-79-5 (C29H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=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/C29H25N3O3S2/c1-19-9-11-20(12-10-19)17-31-28(33)26(37-29(31)36)16-22-18-32(23-7-5-4-6-8-23)30-27(22)21-13-14-24(34-2)25(15-21)35-3/h4-16,18H,17H2,1-3H3/b26-16-

InChIKey

GOIRLBUVEFJCSJ-QQXSKIMKSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methylphenyl)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]+	528.14098	228.4
[M+Na]+	550.12292	238.7
[M-H]-	526.12642	241.5
[M+NH4]+	545.16752	235.1
[M+K]+	566.09686	229.5
[M+H-H2O]+	510.13096	219.6
[M+HCOO]-	572.13190	238.3
[M+CH3COO]-	586.14755	236.3
[M+Na-2H]-	548.10837	219.2
[M]+	527.13315	234.0
[M]-	527.13425	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.14098

228.4

[M+Na]+

550.12292

238.7

[M-H]-

526.12642

241.5

[M+NH4]+

545.16752

235.1

[M+K]+

566.09686

229.5

[M+H-H2O]+

510.13096

219.6

[M+HCOO]-

572.13190

238.3

[M+CH3COO]-

586.14755

236.3

[M+Na-2H]-

548.10837

219.2

[M]+

527.13315

234.0

[M]-

527.13425

234.0

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

623935-79-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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