CID 295848

2-(allylsulfanyl)-4(3h)-pyrimidinone

Structural Information

Molecular Formula
C7H8N2OS
SMILES
C=CCSC1=NC=CC(=O)N1
InChI
InChI=1S/C7H8N2OS/c1-2-5-11-7-8-4-3-6(10)9-7/h2-4H,1,5H2,(H,8,9,10)
InChIKey
IXYYEODNJXCPPT-UHFFFAOYSA-N
Compound name
2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

35
Patents

168.03574 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.043016 131.6
[M+Na]+ 191.024958 141.4
[M-H]- 167.028464 131.7
[M+NH4]+ 186.069563 149.6
[M+K]+ 206.998898 136.9
[M+H-H2O]+ 151.033000 125.2
[M+HCOO]- 213.033941 148.1
[M+CH3COO]- 227.049591 173.3
[M+Na-2H]- 189.010406 136.2
[M]+ 168.03519142 132.5
[M]- 168.03628858 132.5
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