CID 129628826

Gabapentin al

Structural Information

Molecular Formula

C₁₀H₁₇NO₃

SMILES

C1CCC(CC1)(CN)C(C=O)C(=O)O

InChI

InChI=1S/C10H17NO3/c11-7-10(4-2-1-3-5-10)8(6-12)9(13)14/h6,8H,1-5,7,11H2,(H,13,14)

InChIKey

ODNBAKPVAGKLHJ-UHFFFAOYSA-N

Compound name

2-[1-(aminomethyl)cyclohexyl]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 199.12085 Da
Monoisotopic Mass: -1.5
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]+	200.128126	146.1
[M+Na]+	222.110068	149.6
[M-H]-	198.113574	146.7
[M+NH4]+	217.154673	165.3
[M+K]+	238.084008	148.3
[M+H-H2O]+	182.118110	141.1
[M+HCOO]-	244.119051	163.8
[M+CH3COO]-	258.134701	182.8
[M+Na-2H]-	220.095516	148.2
[M]+	199.12030142	140.4
[M]-	199.12139858	140.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.