623934-83-8 (C28H23N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)OC)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C28H23N3O2S2/c1-19-8-10-20(11-9-19)17-30-27(32)25(35-28(30)34)16-22-18-31(23-6-4-3-5-7-23)29-26(22)21-12-14-24(33-2)15-13-21/h3-16,18H,17H2,1-2H3/b25-16-

InChIKey

VRVDBPKHCSHBGR-XYGWBWBKSA-N

Compound name

(5Z)-5-[[3-(4-methoxyphenyl)-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]+	498.130446	221.2
[M+Na]+	520.112388	231.8
[M-H]-	496.115894	234.2
[M+NH4]+	515.156993	229.1
[M+K]+	536.086328	222.0
[M+H-H2O]+	480.120430	212.4
[M+HCOO]-	542.121371	231.4
[M+CH3COO]-	556.137021	229.5
[M+Na-2H]-	518.097836	212.7
[M]+	497.12262142	224.9
[M]-	497.12371858	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.130446

221.2

[M+Na]+

520.112388

231.8

[M-H]-

496.115894

234.2

[M+NH4]+

515.156993

229.1

[M+K]+

536.086328

222.0

[M+H-H2O]+

480.120430

212.4

[M+HCOO]-

542.121371

231.4

[M+CH3COO]-

556.137021

229.5

[M+Na-2H]-

518.097836

212.7

[M]+

497.12262142

224.9

[M]-

497.12371858

224.9

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

623934-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe