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 204.4
[M+Na]+ 462.04720 215.9
[M-H]- 438.05070 214.8
[M+NH4]+ 457.09180 216.0
[M+K]+ 478.02114 206.6
[M+H-H2O]+ 422.05524 197.2
[M+HCOO]- 484.05618 209.3
[M+CH3COO]- 498.07183 213.8
[M+Na-2H]- 460.03265 195.4
[M]+ 439.05743 208.6
[M]- 439.05853 208.6
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.