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]+ 166.06111 129.7
[M+Na]+ 188.04305 142.5
[M-H]- 164.04655 130.1
[M+NH4]+ 183.08765 145.8
[M+K]+ 204.01699 139.9
[M+H-H2O]+ 148.05109 116.8
[M+HCOO]- 210.05203 147.9
[M+CH3COO]- 224.06768 189.2
[M+Na-2H]- 186.02850 135.1
[M]+ 165.05328 125.5
[M]- 165.05438 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.