CID 44580884

Chembl495765

Structural Information

Molecular Formula
C13H14ClN3S
SMILES
CC1=C(N=C(N=C1N)SC)C(C2=CC=CC=C2)Cl
InChI
InChI=1S/C13H14ClN3S/c1-8-11(16-13(18-2)17-12(8)15)10(14)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H2,15,16,17)
InChIKey
SDBOUXQEOIVRRO-UHFFFAOYSA-N
Compound name
6-[chloro(phenyl)methyl]-5-methyl-2-methylsulfanylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.0597 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06698 159.6
[M+Na]+ 302.04892 169.4
[M-H]- 278.05242 163.8
[M+NH4]+ 297.09352 174.4
[M+K]+ 318.02286 162.7
[M+H-H2O]+ 262.05696 152.1
[M+HCOO]- 324.05790 171.3
[M+CH3COO]- 338.07355 171.1
[M+Na-2H]- 300.03437 161.1
[M]+ 279.05915 162.4
[M]- 279.06025 162.4
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.