623935-73-9 (C27H27N3O5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)C4=CC=CC=C4)OC

InChI

InChI=1S/C27H27N3O5S2/c1-34-21-13-12-18(15-22(21)35-2)25-19(17-30(28-25)20-9-5-3-6-10-20)16-23-26(33)29(27(36)37-23)14-8-4-7-11-24(31)32/h3,5-6,9-10,12-13,15-17H,4,7-8,11,14H2,1-2H3,(H,31,32)/b23-16-

InChIKey

DQORVVSOMHNHPA-KQWNVCNZSA-N

Compound name

6-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

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]+	538.146476	227.4
[M+Na]+	560.128418	234.7
[M-H]-	536.131924	235.7
[M+NH4]+	555.173023	232.8
[M+K]+	576.102358	226.9
[M+H-H2O]+	520.136460	219.6
[M+HCOO]-	582.137401	234.7
[M+CH3COO]-	596.153051	241.4
[M+Na-2H]-	558.113866	217.9
[M]+	537.13865142	234.3
[M]-	537.13974858	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.146476

227.4

[M+Na]+

560.128418

234.7

[M-H]-

536.131924

235.7

[M+NH4]+

555.173023

232.8

[M+K]+

576.102358

226.9

[M+H-H2O]+

520.136460

219.6

[M+HCOO]-

582.137401

234.7

[M+CH3COO]-

596.153051

241.4

[M+Na-2H]-

558.113866

217.9

[M]+

537.13865142

234.3

[M]-

537.13974858

234.3

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

623935-73-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe