CID 60797858

2-(4-methylbenzoyl)pyrimidine

Structural Information

Molecular Formula
C12H10N2O
SMILES
CC1=CC=C(C=C1)C(=O)C2=NC=CC=N2
InChI
InChI=1S/C12H10N2O/c1-9-3-5-10(6-4-9)11(15)12-13-7-2-8-14-12/h2-8H,1H3
InChIKey
BMMSUKSZEQIVAV-UHFFFAOYSA-N
Compound name
(4-methylphenyl)-pyrimidin-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.07932 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.086596 141.9
[M+Na]+ 221.068538 150.3
[M-H]- 197.072044 146.0
[M+NH4]+ 216.113143 158.1
[M+K]+ 237.042478 146.9
[M+H-H2O]+ 181.076580 133.2
[M+HCOO]- 243.077521 163.7
[M+CH3COO]- 257.093171 184.6
[M+Na-2H]- 219.053986 149.3
[M]+ 198.07877142 141.7
[M]- 198.07986858 141.7
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

No patent data available for this compound.