CID 85144586

3-amino-2,2-dimethylbutane-1,4-diol hydrochloride

Structural Information

Molecular Formula

C₆H₁₅NO₂

SMILES

CC(C)(CO)C(CO)N

InChI

InChI=1S/C6H15NO2/c1-6(2,4-9)5(7)3-8/h5,8-9H,3-4,7H2,1-2H3

InChIKey

PWUNUMYQYQPYJQ-UHFFFAOYSA-N

Compound name

3-amino-2,2-dimethylbutane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 133.11028 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]+	134.117556	131.0
[M+Na]+	156.099498	136.7
[M-H]-	132.103004	128.1
[M+NH4]+	151.144103	151.1
[M+K]+	172.073438	135.9
[M+H-H2O]+	116.107540	127.0
[M+HCOO]-	178.108481	150.0
[M+CH3COO]-	192.124131	171.2
[M+Na-2H]-	154.084946	135.4
[M]+	133.10973142	128.3
[M]-	133.11082858	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe