CID 470489

Chembl332084

Structural Information

Molecular Formula
C15H10Cl2N2S
SMILES
C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=N3)Cl)Cl
InChI
InChI=1S/C15H10Cl2N2S/c16-13-8-14(17)19-15(18-13)20-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2
InChIKey
JSHGSMJLIWPONH-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

319.99417 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00145 164.5
[M+Na]+ 342.98339 176.2
[M-H]- 318.98689 169.0
[M+NH4]+ 338.02799 179.4
[M+K]+ 358.95733 168.0
[M+H-H2O]+ 302.99143 157.0
[M+HCOO]- 364.99237 171.0
[M+CH3COO]- 379.00802 175.8
[M+Na-2H]- 340.96884 169.0
[M]+ 319.99362 170.1
[M]- 319.99472 170.1
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.