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-ethylpyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

280.05493 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06221 159.6
[M+Na]+ 303.04415 170.1
[M-H]- 279.04765 162.3
[M+NH4]+ 298.08875 172.9
[M+K]+ 319.01809 162.9
[M+H-H2O]+ 263.05219 151.2
[M+HCOO]- 325.05313 171.2
[M+CH3COO]- 339.06878 170.7
[M+Na-2H]- 301.02960 162.5
[M]+ 280.05438 162.8
[M]- 280.05548 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