CID 492723

4-amino-6-chloro-2-[2-(4-ethyl)pyridylmethylthio]-pyrimidine

Structural Information

Molecular Formula
C12H13ClN4S
SMILES
CCC1=CC(=NC=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H13ClN4S/c1-2-8-3-4-15-9(5-8)7-18-12-16-10(13)6-11(14)17-12/h3-6H,2,7H2,1H3,(H2,14,16,17)
InChIKey
PCNXNQYQLVWMCO-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-ethyl-2-pyridinyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

280.05493 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.062206 159.6
[M+Na]+ 303.044148 170.1
[M-H]- 279.047654 162.3
[M+NH4]+ 298.088753 172.9
[M+K]+ 319.018088 162.9
[M+H-H2O]+ 263.052190 151.2
[M+HCOO]- 325.053131 171.2
[M+CH3COO]- 339.068781 170.7
[M+Na-2H]- 301.029596 162.5
[M]+ 280.05438142 162.8
[M]- 280.05547858 162.8
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

patents stripe