CID 4206597

12-amino-7-oxododecanoic acid

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

C(CCC(=O)CCCCCN)CCC(=O)O

InChI

InChI=1S/C12H23NO3/c13-10-6-2-4-8-11(14)7-3-1-5-9-12(15)16/h1-10,13H2,(H,15,16)

InChIKey

ZYUIIFJKSLWWHG-UHFFFAOYSA-N

Compound name

12-amino-7-oxododecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.1678 Da
Monoisotopic Mass: -1.6
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]+	230.175076	158.2
[M+Na]+	252.157018	161.6
[M-H]-	228.160524	155.4
[M+NH4]+	247.201623	174.7
[M+K]+	268.130958	159.7
[M+H-H2O]+	212.165060	152.1
[M+HCOO]-	274.166001	178.0
[M+CH3COO]-	288.181651	192.7
[M+Na-2H]-	250.142466	158.1
[M]+	229.16725142	159.6
[M]-	229.16834858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe