CID 440850

4-acetamidobutanal

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

CC(=O)NCCCC=O

InChI

InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)

InChIKey

DDSLGZOYEPKPSJ-UHFFFAOYSA-N

Compound name

N-(4-oxobutyl)acetamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 139
Patents: 129.07898 Da
Monoisotopic Mass: -0.7
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]+	130.08626	126.6
[M+Na]+	152.06820	133.3
[M-H]-	128.07170	126.9
[M+NH4]+	147.11280	148.4
[M+K]+	168.04214	133.3
[M+H-H2O]+	112.07624	121.7
[M+HCOO]-	174.07718	151.3
[M+CH3COO]-	188.09283	174.2
[M+Na-2H]-	150.05365	132.6
[M]+	129.07843	127.8
[M]-	129.07953	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe