CID 13799938

Trans-(4-aminomethylcyclohexyl)acetic acid hydrochloride

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

C1CC(CCC1CC(=O)O)CN

InChI

InChI=1S/C9H17NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h7-8H,1-6,10H2,(H,11,12)

InChIKey

OILYAPVNRYNPRT-UHFFFAOYSA-N

Compound name

2-[4-(aminomethyl)cyclohexyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 171.12593 Da
Monoisotopic Mass: -1.4
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	139.5
[M+Na]+	194.115148	143.5
[M-H]-	170.118654	140.4
[M+NH4]+	189.159753	158.4
[M+K]+	210.089088	141.8
[M+H-H2O]+	154.123190	133.9
[M+HCOO]-	216.124131	158.2
[M+CH3COO]-	230.139781	179.2
[M+Na-2H]-	192.100596	141.5
[M]+	171.12538142	133.4
[M]-	171.12647858	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe