CID 3016114

N-(2-cyanoethyl)-3-oxobutyramide

Structural Information

Molecular Formula

C₇H₁₀N₂O₂

SMILES

CC(=O)CC(=O)NCCC#N

InChI

InChI=1S/C7H10N2O2/c1-6(10)5-7(11)9-4-2-3-8/h2,4-5H2,1H3,(H,9,11)

InChIKey

IEEFRSBGHYKNOM-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 154.07423 Da
Monoisotopic Mass: -0.9
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]+	155.081506	133.3
[M+Na]+	177.063448	141.1
[M-H]-	153.066954	134.0
[M+NH4]+	172.108053	151.8
[M+K]+	193.037388	141.0
[M+H-H2O]+	137.071490	121.5
[M+HCOO]-	199.072431	153.1
[M+CH3COO]-	213.088081	191.9
[M+Na-2H]-	175.048896	137.4
[M]+	154.07368142	129.1
[M]-	154.07477858	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe