CID 11084046

3-amino-1-chloro-3-methylpentan-2-one hydrochloride

Structural Information

Molecular Formula

C₆H₁₂ClNO

SMILES

CCC(C)(C(=O)CCl)N

InChI

InChI=1S/C6H12ClNO/c1-3-6(2,8)5(9)4-7/h3-4,8H2,1-2H3

InChIKey

CIFBWWUWOGCBDF-UHFFFAOYSA-N

Compound name

3-amino-1-chloro-3-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 149.06075 Da
Monoisotopic Mass: 0.8
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]+	150.068026	131.2
[M+Na]+	172.049968	138.9
[M-H]-	148.053474	131.2
[M+NH4]+	167.094573	153.0
[M+K]+	188.023908	136.6
[M+H-H2O]+	132.058010	128.0
[M+HCOO]-	194.058951	148.8
[M+CH3COO]-	208.074601	177.3
[M+Na-2H]-	170.035416	136.3
[M]+	149.06020142	132.0
[M]-	149.06129858	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe