CID 5926466

623935-54-6

Structural Information

Molecular Formula
C23H20ClN3OS2
SMILES
CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C23H20ClN3OS2/c1-3-15(2)27-22(28)20(30-23(27)29)13-17-14-26(19-7-5-4-6-8-19)25-21(17)16-9-11-18(24)12-10-16/h4-15H,3H2,1-2H3/b20-13-
InChIKey
RDWNZDJRGRKXCS-MOSHPQCFSA-N
Compound name
(5Z)-3-butan-2-yl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.07364 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08092 206.2
[M+Na]+ 476.06286 220.8
[M+NH4]+ 471.10746 213.8
[M+K]+ 492.03680 211.3
[M-H]- 452.06636 212.3
[M+Na-2H]- 474.04831 213.0
[M]+ 453.07309 211.3
[M]- 453.07419 211.3
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.