CID 43129427

Schembl4007570

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

CCCCCCCCNCCCC(=O)O

InChI

InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-10-13-11-8-9-12(14)15/h13H,2-11H2,1H3,(H,14,15)

InChIKey

PHUAOYKYGDSVTH-UHFFFAOYSA-N

Compound name

4-(octylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 215.18852 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]+	216.195796	156.0
[M+Na]+	238.177738	159.4
[M-H]-	214.181244	153.6
[M+NH4]+	233.222343	173.6
[M+K]+	254.151678	157.4
[M+H-H2O]+	198.185780	149.9
[M+HCOO]-	260.186721	176.9
[M+CH3COO]-	274.202371	191.4
[M+Na-2H]-	236.163186	158.2
[M]+	215.18797142	158.3
[M]-	215.18906858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe