CID 13984308

1199589-63-3

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

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

InChI

InChI=1S/C8H15NO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-6,9H2,(H,10,11)

InChIKey

UAFHRUBCOQPFFM-UHFFFAOYSA-N

Compound name

1-(aminomethyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 897
Patents: 157.11028 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]+	158.117556	135.4
[M+Na]+	180.099498	139.7
[M-H]-	156.103004	136.4
[M+NH4]+	175.144103	156.5
[M+K]+	196.073438	138.5
[M+H-H2O]+	140.107540	130.7
[M+HCOO]-	202.108481	154.4
[M+CH3COO]-	216.124131	174.6
[M+Na-2H]-	178.084946	139.7
[M]+	157.10973142	128.8
[M]-	157.11082858	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe