CID 5832069

623936-00-5

Structural Information

Molecular Formula
C22H18ClN3OS2
SMILES
CC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C22H18ClN3OS2/c1-14(2)26-21(27)19(29-22(26)28)12-16-13-25(18-6-4-3-5-7-18)24-20(16)15-8-10-17(23)11-9-15/h3-14H,1-2H3/b19-12-
InChIKey
BOXMSABAFSEPJC-UNOMPAQXSA-N
Compound name
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.05798 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06526 202.2
[M+Na]+ 462.04720 216.9
[M+NH4]+ 457.09180 209.9
[M+K]+ 478.02114 207.6
[M-H]- 438.05070 208.3
[M+Na-2H]- 460.03265 209.2
[M]+ 439.05743 207.2
[M]- 439.05853 207.2
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.