CID 3610307

3-(adamantan-1-yl)-3-aminopropanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₃H₂₁NO₂

SMILES

C1C2CC3CC1CC(C2)(C3)C(CC(=O)O)N

InChI

InChI=1S/C13H21NO2/c14-11(4-12(15)16)13-5-8-1-9(6-13)3-10(2-8)7-13/h8-11H,1-7,14H2,(H,15,16)

InChIKey

AMRNUEMIMYEDBK-UHFFFAOYSA-N

Compound name

3-(1-adamantyl)-3-aminopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 223.15723 Da
Monoisotopic Mass: -0.5
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]+	224.164506	154.6
[M+Na]+	246.146448	155.0
[M-H]-	222.149954	147.6
[M+NH4]+	241.191053	178.2
[M+K]+	262.120388	152.2
[M+H-H2O]+	206.154490	149.5
[M+HCOO]-	268.155431	158.9
[M+CH3COO]-	282.171081	161.8
[M+Na-2H]-	244.131896	162.5
[M]+	223.15668142	152.0
[M]-	223.15777858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe