CID 17244521

6-methyl-2-oxo-1,2-dihydropyrimidine-4-carbonitrile

Structural Information

Molecular Formula
C6H5N3O
SMILES
CC1=CC(=NC(=O)N1)C#N
InChI
InChI=1S/C6H5N3O/c1-4-2-5(3-7)9-6(10)8-4/h2H,1H3,(H,8,9,10)
InChIKey
OTKHLNMEHLPOAL-UHFFFAOYSA-N
Compound name
6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

135.04326 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.050536 123.8
[M+Na]+ 158.032478 135.2
[M-H]- 134.035984 123.5
[M+NH4]+ 153.077083 140.5
[M+K]+ 174.006418 132.6
[M+H-H2O]+ 118.040520 110.6
[M+HCOO]- 180.041461 141.9
[M+CH3COO]- 194.057111 183.1
[M+Na-2H]- 156.017926 131.0
[M]+ 135.04271142 117.9
[M]- 135.04380858 117.9
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.