CID 81447

6972-77-6

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

CNC(=O)NC(=O)CC#N

InChI

InChI=1S/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)

InChIKey

JUFPKJMSAUDBBT-UHFFFAOYSA-N

Compound name

2-cyano-N-(methylcarbamoyl)acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 141.05383 Da
Monoisotopic Mass: -0.4
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]+	142.061106	130.6
[M+Na]+	164.043048	138.3
[M-H]-	140.046554	131.5
[M+NH4]+	159.087653	149.3
[M+K]+	180.016988	139.0
[M+H-H2O]+	124.051090	118.7
[M+HCOO]-	186.052031	151.8
[M+CH3COO]-	200.067681	189.8
[M+Na-2H]-	162.028496	135.5
[M]+	141.05328142	124.7
[M]-	141.05437858	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe