CID 492778

2-[2-[(4-amino-6-chloro-pyrimidin-2-yl)sulfanylmethyl]-4-pyridyl]propan-2-ol

Structural Information

Molecular Formula
C13H15ClN4OS
SMILES
CC(C)(C1=CC(=NC=C1)CSC2=NC(=CC(=N2)Cl)N)O
InChI
InChI=1S/C13H15ClN4OS/c1-13(2,19)8-3-4-16-9(5-8)7-20-12-17-10(14)6-11(15)18-12/h3-6,19H,7H2,1-2H3,(H2,15,17,18)
InChIKey
QLTMAIGNLIALRA-UHFFFAOYSA-N
Compound name
2-[2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridin-4-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.06552 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07280 169.2
[M+Na]+ 333.05474 178.9
[M-H]- 309.05824 170.8
[M+NH4]+ 328.09934 180.6
[M+K]+ 349.02868 171.7
[M+H-H2O]+ 293.06278 161.3
[M+HCOO]- 355.06372 177.7
[M+CH3COO]- 369.07937 202.2
[M+Na-2H]- 331.04019 172.1
[M]+ 310.06497 171.9
[M]- 310.06607 171.9
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