CID 3446

Gabapentin

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

C1CCC(CC1)(CC(=O)O)CN

InChI

InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

InChIKey

UGJMXCAKCUNAIE-UHFFFAOYSA-N

Compound name

2-[1-(aminomethyl)cyclohexyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 6816
References: 69113
Patents: 171.12593 Da
Monoisotopic Mass: -1.1
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]+	172.13321	139.8
[M+Na]+	194.11515	143.7
[M-H]-	170.11865	140.6
[M+NH4]+	189.15975	160.4
[M+K]+	210.08909	142.3
[M+H-H2O]+	154.12319	134.9
[M+HCOO]-	216.12413	158.5
[M+CH3COO]-	230.13978	177.6
[M+Na-2H]-	192.10060	143.6
[M]+	171.12538	133.6
[M]-	171.12648	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe