CID 12792809

84755-29-3

Structural Information

Molecular Formula
C7H8N2OS
SMILES
CC(=O)C1=CN=C(N=C1)SC
InChI
InChI=1S/C7H8N2OS/c1-5(10)6-3-8-7(11-2)9-4-6/h3-4H,1-2H3
InChIKey
SGHBZENSWHEDCF-UHFFFAOYSA-N
Compound name
1-(2-methylsulfanylpyrimidin-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

168.03574 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.043016 131.6
[M+Na]+ 191.024958 141.2
[M-H]- 167.028464 133.3
[M+NH4]+ 186.069563 150.3
[M+K]+ 206.998898 138.9
[M+H-H2O]+ 151.033000 125.0
[M+HCOO]- 213.033941 148.5
[M+CH3COO]- 227.049591 177.6
[M+Na-2H]- 189.010406 135.6
[M]+ 168.03519142 134.5
[M]- 168.03628858 134.5
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