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: 6842
References: 67625
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]+	172.133206	139.8
[M+Na]+	194.115148	143.7
[M-H]-	170.118654	140.6
[M+NH4]+	189.159753	160.4
[M+K]+	210.089088	142.3
[M+H-H2O]+	154.123190	134.9
[M+HCOO]-	216.124131	158.5
[M+CH3COO]-	230.139781	177.6
[M+Na-2H]-	192.100596	143.6
[M]+	171.12538142	133.6
[M]-	171.12647858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe