CID 544887

3-aminocyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

C1CC(CC(C1)N)C(=O)O

InChI

InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)

InChIKey

CKTUXQBZPWBFDX-UHFFFAOYSA-N

Compound name

3-aminocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 1811
Patents: 143.09464 Da
Monoisotopic Mass: -2.2
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]+	144.101916	130.5
[M+Na]+	166.083858	135.2
[M-H]-	142.087364	131.7
[M+NH4]+	161.128463	150.5
[M+K]+	182.057798	134.1
[M+H-H2O]+	126.091900	125.2
[M+HCOO]-	188.092841	149.8
[M+CH3COO]-	202.108491	173.1
[M+Na-2H]-	164.069306	133.5
[M]+	143.09409142	123.5
[M]-	143.09518858	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe