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 200.8
[M+Na]+ 444.94320 215.3
[M-H]- 420.94670 208.5
[M+NH4]+ 439.98780 213.5
[M+K]+ 460.91714 204.6
[M+H-H2O]+ 404.95124 189.8
[M+HCOO]- 466.95218 198.1
[M+CH3COO]- 480.96783 209.0
[M+Na-2H]- 442.92865 197.1
[M]+ 421.95343 201.8
[M]- 421.95453 201.8
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.