CID 235106

1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C6H5N3O2
SMILES
CN1C=C(C(=O)NC1=O)C#N
InChI
InChI=1S/C6H5N3O2/c1-9-3-4(2-7)5(10)8-6(9)11/h3H,1H3,(H,8,10,11)
InChIKey
YTJSNMJWGAJURT-UHFFFAOYSA-N
Compound name
1-methyl-2,4-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

151.03818 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.045456 126.1
[M+Na]+ 174.027398 138.5
[M-H]- 150.030904 126.2
[M+NH4]+ 169.072003 142.4
[M+K]+ 190.001338 135.9
[M+H-H2O]+ 134.035440 113.1
[M+HCOO]- 196.036381 144.6
[M+CH3COO]- 210.052031 185.4
[M+Na-2H]- 172.012846 132.6
[M]+ 151.03763142 121.3
[M]- 151.03872858 121.3
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