CID 470496

Chembl125145

Structural Information

Molecular Formula
C18H13ClN4S
SMILES
C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=N3)Cl)N4C=CN=C4
InChI
InChI=1S/C18H13ClN4S/c19-16-10-17(23-8-7-20-12-23)22-18(21-16)24-11-13-5-6-14-3-1-2-4-15(14)9-13/h1-10,12H,11H2
InChIKey
WPYOMTZTCKXNGJ-UHFFFAOYSA-N
Compound name
4-chloro-6-imidazol-1-yl-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.05493 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06221 178.6
[M+Na]+ 375.04415 191.6
[M-H]- 351.04765 184.9
[M+NH4]+ 370.08875 190.6
[M+K]+ 391.01809 182.6
[M+H-H2O]+ 335.05219 168.4
[M+HCOO]- 397.05313 190.1
[M+CH3COO]- 411.06878 189.6
[M+Na-2H]- 373.02960 182.2
[M]+ 352.05438 184.8
[M]- 352.05548 184.8
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.