CID 492716

4-amino-6-chloro-2-[2-(4-ethoxy)-5-pyridylmethylthio]-pyrimidine

Structural Information

Molecular Formula
C12H13ClN4OS
SMILES
CCOC1=CC(=NC=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H13ClN4OS/c1-2-18-9-3-4-15-8(5-9)7-19-12-16-10(13)6-11(14)17-12/h3-6H,2,7H2,1H3,(H2,14,16,17)
InChIKey
CJWJJTUROVEGHF-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-ethoxypyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.04987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05715 162.5
[M+Na]+ 319.03909 172.8
[M-H]- 295.04259 165.2
[M+NH4]+ 314.08369 175.1
[M+K]+ 335.01303 166.2
[M+H-H2O]+ 279.04713 154.0
[M+HCOO]- 341.04807 174.4
[M+CH3COO]- 355.06372 173.5
[M+Na-2H]- 317.02454 165.6
[M]+ 296.04932 167.2
[M]- 296.05042 167.2
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