CID 16429250

624723-96-2

Structural Information

Molecular Formula
C21H16ClN3O2S2
SMILES
CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C21H16ClN3O2S2/c1-24-20(26)18(29-21(24)28)11-14-12-25(15-6-4-3-5-7-15)23-19(14)13-8-9-17(27-2)16(22)10-13/h3-12H,1-2H3/b18-11-
InChIKey
MQLYITGOFZOHGQ-WQRHYEAKSA-N
Compound name
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-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

0
Patents

441.03726 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.04454 203.3
[M+Na]+ 464.02648 218.5
[M+NH4]+ 459.07108 210.8
[M+K]+ 480.00042 209.2
[M-H]- 440.02998 209.3
[M+Na-2H]- 462.01193 210.0
[M]+ 441.03671 208.4
[M]- 441.03781 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.