CID 135408766

6-amino-2-(methylsulfanyl)pyrimidin-4-ol

Structural Information

Molecular Formula
C5H7N3OS
SMILES
CSC1=NC(=CC(=O)N1)N
InChI
InChI=1S/C5H7N3OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)
InChIKey
PXYQQKWEFDEUIX-UHFFFAOYSA-N
Compound name
4-amino-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

103
Patents

157.03099 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.03827 128.3
[M+Na]+ 180.02021 138.6
[M-H]- 156.02371 128.4
[M+NH4]+ 175.06481 146.5
[M+K]+ 195.99415 134.6
[M+H-H2O]+ 140.02825 122.0
[M+HCOO]- 202.02919 145.5
[M+CH3COO]- 216.04484 173.6
[M+Na-2H]- 178.00566 132.6
[M]+ 157.03044 127.7
[M]- 157.03154 127.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe