CID 492727

6-chloro-2-[(4-isopropoxy-2-pyridyl)methylsulfanyl]pyrimidin-4-amine

Structural Information

Molecular Formula
C13H15ClN4OS
SMILES
CC(C)OC1=CC(=NC=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H15ClN4OS/c1-8(2)19-10-3-4-16-9(5-10)7-20-13-17-11(14)6-12(15)18-13/h3-6,8H,7H2,1-2H3,(H2,15,17,18)
InChIKey
KWHLXRKPPPGAIZ-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-propan-2-yloxypyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.06552 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07280 166.6
[M+Na]+ 333.05474 176.1
[M-H]- 309.05824 169.3
[M+NH4]+ 328.09934 178.6
[M+K]+ 349.02868 169.8
[M+H-H2O]+ 293.06278 158.1
[M+HCOO]- 355.06372 177.2
[M+CH3COO]- 369.07937 205.0
[M+Na-2H]- 331.04019 168.3
[M]+ 310.06497 171.1
[M]- 310.06607 171.1
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

patents stripe