CID 33631

N-cyclohexyl-beta-alanine

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

C1CCC(CC1)NCCC(=O)O

InChI

InChI=1S/C9H17NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h8,10H,1-7H2,(H,11,12)

InChIKey

ATFRXUJCSMOJPH-UHFFFAOYSA-N

Compound name

3-(cyclohexylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 93
Patents: 171.12593 Da
Monoisotopic Mass: -0.6
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]+	172.13321	139.3
[M+Na]+	194.11515	142.2
[M-H]-	170.11865	140.2
[M+NH4]+	189.15975	158.1
[M+K]+	210.08909	140.9
[M+H-H2O]+	154.12319	133.3
[M+HCOO]-	216.12413	158.6
[M+CH3COO]-	230.13978	178.7
[M+Na-2H]-	192.10060	143.0
[M]+	171.12538	133.7
[M]-	171.12648	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe