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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	166.06111	134.1
[M+Na]+	188.04305	146.3
[M+NH4]+	183.08765	137.2
[M+K]+	204.01699	138.0
[M-H]-	164.04655	126.5
[M+Na-2H]-	186.02850	137.3
[M]+	165.05328	132.6
[M]-	165.05438	132.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.