624724-04-5 (C28H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=CC=C4)C5=CC=CC=C5)Cl

InChI

InChI=1S/C28H22ClN3O2S2/c1-34-24-13-12-20(16-23(24)29)26-21(18-32(30-26)22-10-6-3-7-11-22)17-25-27(33)31(28(35)36-25)15-14-19-8-4-2-5-9-19/h2-13,16-18H,14-15H2,1H3/b25-17-

InChIKey

GCUANIXSPAMCRL-UQQQWYQISA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-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]+	532.091446	228.6
[M+Na]+	554.073388	239.6
[M-H]-	530.076894	241.5
[M+NH4]+	549.117993	236.0
[M+K]+	570.047328	229.1
[M+H-H2O]+	514.081430	219.8
[M+HCOO]-	576.082371	234.2
[M+CH3COO]-	590.098021	236.3
[M+Na-2H]-	552.058836	219.5
[M]+	531.08362142	234.2
[M]-	531.08471858	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.091446

228.6

[M+Na]+

554.073388

239.6

[M-H]-

530.076894

241.5

[M+NH4]+

549.117993

236.0

[M+K]+

570.047328

229.1

[M+H-H2O]+

514.081430

219.8

[M+HCOO]-

576.082371

234.2

[M+CH3COO]-

590.098021

236.3

[M+Na-2H]-

552.058836

219.5

[M]+

531.08362142

234.2

[M]-

531.08471858

234.2

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

624724-04-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe