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]+	166.061106	130.3
[M+Na]+	188.043048	141.4
[M-H]-	164.046554	129.8
[M+NH4]+	183.087653	145.7
[M+K]+	204.016988	138.5
[M+H-H2O]+	148.051090	116.7
[M+HCOO]-	210.052031	148.4
[M+CH3COO]-	224.067681	187.0
[M+Na-2H]-	186.028496	136.9
[M]+	165.05328142	125.3
[M]-	165.05437858	125.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.