CID 69361

Diacetonamine

Structural Information

Molecular Formula

SMILES

CC(=O)CC(C)(C)N

InChI

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

InChIKey

CQTRUFMMCCOKTA-UHFFFAOYSA-N

Compound name

4-amino-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 844
Patents: 115.09972 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]+	116.10700	124.9
[M+Na]+	138.08894	131.9
[M-H]-	114.09244	125.1
[M+NH4]+	133.13354	147.3
[M+K]+	154.06288	131.9
[M+H-H2O]+	98.096980	121.0
[M+HCOO]-	160.09792	147.0
[M+CH3COO]-	174.11357	173.4
[M+Na-2H]-	136.07439	130.6
[M]+	115.09917	124.0
[M]-	115.10027	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe