CID 168887

Oxibetaine

Structural Information

Molecular Formula

C₆H₁₄NO₃

SMILES

C[N+](C)(CCO)CC(=O)O

InChI

InChI=1S/C6H13NO3/c1-7(2,3-4-8)5-6(9)10/h8H,3-5H2,1-2H3/p+1

InChIKey

GENAXZSZPRLQRB-UHFFFAOYSA-O

Compound name

carboxymethyl-(2-hydroxyethyl)-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 148.09737 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]+	149.10465	128.0
[M+Na]+	171.08659	134.4
[M-H]-	147.09009	127.4
[M+NH4]+	166.13119	148.4
[M+K]+	187.06053	129.1
[M+H-H2O]+	131.09463	126.8
[M+HCOO]-	193.09557	149.3
[M+CH3COO]-	207.11122	168.3
[M+Na-2H]-	169.07204	136.9
[M]+	148.09682	127.2
[M]-	148.09792	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe