CID 580646

252725-31-8

Structural Information

Molecular Formula
C18H12Cl2N2S3
SMILES
C1=CC(=CC=C1CSC2=C(C(=NS2)SCC3=CC=C(C=C3)Cl)C#N)Cl
InChI
InChI=1S/C18H12Cl2N2S3/c19-14-5-1-12(2-6-14)10-23-17-16(9-21)18(25-22-17)24-11-13-3-7-15(20)8-4-13/h1-8H,10-11H2
InChIKey
LAHIWXAUKRTKCL-UHFFFAOYSA-N
Compound name
3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.95398 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.96126 177.1
[M+Na]+ 444.94320 191.8
[M+NH4]+ 439.98780 183.9
[M+K]+ 460.91714 176.5
[M-H]- 420.94670 176.9
[M+Na-2H]- 442.92865 183.0
[M]+ 421.95343 180.4
[M]- 421.95453 180.4
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.