CID 4048819

Methyl 1-aminocyclohexanoate

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

COC(=O)C1(CCCCC1)N

InChI

InChI=1S/C8H15NO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6,9H2,1H3

InChIKey

KRDTUMQGDPZWMF-UHFFFAOYSA-N

Compound name

methyl 1-aminocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 534
Patents: 157.11028 Da
Monoisotopic Mass: 0.8
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]+	158.11756	134.8
[M+Na]+	180.09950	139.7
[M-H]-	156.10300	137.3
[M+NH4]+	175.14410	156.8
[M+K]+	196.07344	139.4
[M+H-H2O]+	140.10754	129.9
[M+HCOO]-	202.10848	155.4
[M+CH3COO]-	216.12413	176.4
[M+Na-2H]-	178.08495	139.7
[M]+	157.10973	130.1
[M]-	157.11083	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe