CID 13147450

87379-42-8

Structural Information

Molecular Formula
C7H8N2O
SMILES
CC1=NC=NC=C1C(=O)C
InChI
InChI=1S/C7H8N2O/c1-5-7(6(2)10)3-8-4-9-5/h3-4H,1-2H3
InChIKey
ULLKFRGCRYFTHF-UHFFFAOYSA-N
Compound name
1-(4-methylpyrimidin-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

136.06366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.07094 125.3
[M+Na]+ 159.05288 134.6
[M-H]- 135.05638 126.7
[M+NH4]+ 154.09748 144.6
[M+K]+ 175.02682 133.4
[M+H-H2O]+ 119.06092 118.5
[M+HCOO]- 181.06186 147.4
[M+CH3COO]- 195.07751 173.8
[M+Na-2H]- 157.03833 132.9
[M]+ 136.06311 126.0
[M]- 136.06421 126.0
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