623934-81-6 (C29H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)OC)C5=CC=CC=C5

InChI

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

InChIKey

XOGHQYLEISFLOL-ONUIUJJFSA-N

Compound name

(5Z)-5-[[3-(4-ethoxyphenyl)-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]+	528.140976	227.9
[M+Na]+	550.122918	237.5
[M-H]-	526.126424	240.7
[M+NH4]+	545.167523	234.4
[M+K]+	566.096858	228.3
[M+H-H2O]+	510.130960	218.8
[M+HCOO]-	572.131901	237.9
[M+CH3COO]-	586.147551	235.5
[M+Na-2H]-	548.108366	219.3
[M]+	527.13315142	233.0
[M]-	527.13424858	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.140976

227.9

[M+Na]+

550.122918

237.5

[M-H]-

526.126424

240.7

[M+NH4]+

545.167523

234.4

[M+K]+

566.096858

228.3

[M+H-H2O]+

510.130960

218.8

[M+HCOO]-

572.131901

237.9

[M+CH3COO]-

586.147551

235.5

[M+Na-2H]-

548.108366

219.3

[M]+

527.13315142

233.0

[M]-

527.13424858

233.0

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

623934-81-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe