CID 546913

4-(dimethylamino)butan-2-one

Structural Information

Molecular Formula

SMILES

CC(=O)CCN(C)C

InChI

InChI=1S/C6H13NO/c1-6(8)4-5-7(2)3/h4-5H2,1-3H3

InChIKey

WQVAMFRPCWXWSS-UHFFFAOYSA-N

Compound name

4-(dimethylamino)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 337
Patents: 115.09972 Da
Monoisotopic Mass: -0.1
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]+	116.10700	124.6
[M+Na]+	138.08894	131.2
[M-H]-	114.09244	126.5
[M+NH4]+	133.13354	147.7
[M+K]+	154.06288	132.7
[M+H-H2O]+	98.096980	119.7
[M+HCOO]-	160.09792	149.4
[M+CH3COO]-	174.11357	177.5
[M+Na-2H]-	136.07439	129.9
[M]+	115.09917	126.4
[M]-	115.10027	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe