CID 16429030

623935-75-1

Structural Information

Molecular Formula

C₂₂H₁₉N₃O₃S₂

SMILES

CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C22H19N3O3S2/c1-24-21(26)19(30-22(24)29)12-15-13-25(16-7-5-4-6-8-16)23-20(15)14-9-10-17(27-2)18(11-14)28-3/h4-13H,1-3H3/b19-12-

InChIKey

RDUZOZHAFQVBAU-UNOMPAQXSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 437.0868 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

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]+	438.094076	204.0
[M+Na]+	460.076018	215.4
[M-H]-	436.079524	214.6
[M+NH4]+	455.120623	214.8
[M+K]+	476.049958	207.7
[M+H-H2O]+	420.084060	196.5
[M+HCOO]-	482.085001	214.9
[M+CH3COO]-	496.100651	213.8
[M+Na-2H]-	458.061466	196.3
[M]+	437.08625142	209.7
[M]-	437.08734858	209.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe