CID 135474963

54030-57-8

Structural Information

Molecular Formula
C5H8N4OS
SMILES
CSC1=NC(=C(C(=O)N1)N)N
InChI
InChI=1S/C5H8N4OS/c1-11-5-8-3(7)2(6)4(10)9-5/h6H2,1H3,(H3,7,8,9,10)
InChIKey
SJSPIVYHDWWPRR-UHFFFAOYSA-N
Compound name
4,5-diamino-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

172.04189 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.049166 132.7
[M+Na]+ 195.031108 142.9
[M-H]- 171.034614 132.5
[M+NH4]+ 190.075713 149.8
[M+K]+ 211.005048 138.3
[M+H-H2O]+ 155.039150 126.2
[M+HCOO]- 217.040091 150.1
[M+CH3COO]- 231.055741 179.4
[M+Na-2H]- 193.016556 135.7
[M]+ 172.04134142 130.7
[M]- 172.04243858 130.7
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