CID 1940239

3-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)propanenitrile

Structural Information

Molecular Formula
C7H7N3O2
SMILES
C1=CN(C(=O)NC1=O)CCC#N
InChI
InChI=1S/C7H7N3O2/c8-3-1-4-10-5-2-6(11)9-7(10)12/h2,5H,1,4H2,(H,9,11,12)
InChIKey
SNWDPCVMGIGCNX-UHFFFAOYSA-N
Compound name
3-(2,4-dioxopyrimidin-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.05383 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06111 130.3
[M+Na]+ 188.04305 141.4
[M-H]- 164.04655 129.8
[M+NH4]+ 183.08765 145.7
[M+K]+ 204.01699 138.5
[M+H-H2O]+ 148.05109 116.7
[M+HCOO]- 210.05203 148.4
[M+CH3COO]- 224.06768 187.0
[M+Na-2H]- 186.02850 136.9
[M]+ 165.05328 125.3
[M]- 165.05438 125.3
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

No patent data available for this compound.