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]+ 197.07431 139.6
[M+Na]+ 219.05625 149.9
[M-H]- 195.05975 140.2
[M+NH4]+ 214.10085 157.0
[M+K]+ 235.03019 145.5
[M+H-H2O]+ 179.06429 133.5
[M+HCOO]- 241.06523 154.3
[M+CH3COO]- 255.08088 182.5
[M+Na-2H]- 217.04170 140.7
[M]+ 196.06648 141.4
[M]- 196.06758 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.