CID 507179

Chembl5433065

Structural Information

Molecular Formula
C16H9Cl2N3S2
SMILES
C1=CSC(=C1)C2=C(C(=NC(=N2)SCC3=CC=C(C=C3)Cl)Cl)C#N
InChI
InChI=1S/C16H9Cl2N3S2/c17-11-5-3-10(4-6-11)9-23-16-20-14(13-2-1-7-22-13)12(8-19)15(18)21-16/h1-7H,9H2
InChIKey
BRQYDSJNWFQTLN-UHFFFAOYSA-N
Compound name
4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

376.9615 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.96878 188.0
[M+Na]+ 399.95072 202.7
[M-H]- 375.95422 194.3
[M+NH4]+ 394.99532 200.6
[M+K]+ 415.92466 193.1
[M+H-H2O]+ 359.95876 174.9
[M+HCOO]- 421.95970 189.2
[M+CH3COO]- 435.97535 197.1
[M+Na-2H]- 397.93617 185.3
[M]+ 376.96095 188.8
[M]- 376.96205 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.