CID 14566662

1,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C7H7N3O2
SMILES
CC1=C(C(=O)NC(=O)N1C)C#N
InChI
InChI=1S/C7H7N3O2/c1-4-5(3-8)6(11)9-7(12)10(4)2/h1-2H3,(H,9,11,12)
InChIKey
KKMBCMVGVAEMEF-UHFFFAOYSA-N
Compound name
1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.05383 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.061106 129.7
[M+Na]+ 188.043048 142.5
[M-H]- 164.046554 130.1
[M+NH4]+ 183.087653 145.8
[M+K]+ 204.016988 139.9
[M+H-H2O]+ 148.051090 116.8
[M+HCOO]- 210.052031 147.9
[M+CH3COO]- 224.067681 189.2
[M+Na-2H]- 186.028496 135.1
[M]+ 165.05328142 125.5
[M]- 165.05437858 125.5
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

No patent data available for this compound.