CID 546029

1-(pyrazin-2-yl)propan-1-one

Structural Information

Molecular Formula
C7H8N2O
SMILES
CCC(=O)C1=NC=CN=C1
InChI
InChI=1S/C7H8N2O/c1-2-7(10)6-5-8-3-4-9-6/h3-5H,2H2,1H3
InChIKey
WMRRWUCODFYEPA-UHFFFAOYSA-N
Compound name
1-pyrazin-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

136.06366 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.070936 125.8
[M+Na]+ 159.052878 134.1
[M-H]- 135.056384 126.7
[M+NH4]+ 154.097483 144.8
[M+K]+ 175.026818 132.9
[M+H-H2O]+ 119.060920 118.7
[M+HCOO]- 181.061861 147.8
[M+CH3COO]- 195.077511 172.7
[M+Na-2H]- 157.038326 134.1
[M]+ 136.06311142 126.1
[M]- 136.06420858 126.1
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