CID 13016356

1-(2-ethyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethan-1-one

Structural Information

Molecular Formula
C9H12N2OS
SMILES
CCC1=NC(=S)C(=C(N1)C)C(=O)C
InChI
InChI=1S/C9H12N2OS/c1-4-7-10-5(2)8(6(3)12)9(13)11-7/h4H2,1-3H3,(H,10,11,13)
InChIKey
VMYIXFZQJDKMSX-UHFFFAOYSA-N
Compound name
1-(2-ethyl-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.06703 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.074306 139.6
[M+Na]+ 219.056248 149.9
[M-H]- 195.059754 140.2
[M+NH4]+ 214.100853 157.0
[M+K]+ 235.030188 145.5
[M+H-H2O]+ 179.064290 133.5
[M+HCOO]- 241.065231 154.3
[M+CH3COO]- 255.080881 182.5
[M+Na-2H]- 217.041696 140.7
[M]+ 196.06648142 141.4
[M]- 196.06757858 141.4
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

No patent data available for this compound.