CID 2835354

75667-94-6

Structural Information

Molecular Formula

C₁₂H₁₉NO₂

SMILES

C1C2CC3(CC1CC(C2)(C3)N)CC(=O)O

InChI

InChI=1S/C12H19NO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7,13H2,(H,14,15)

InChIKey

YNPWECOFXFMAHU-UHFFFAOYSA-N

Compound name

2-(3-amino-1-adamantyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 17
Patents: 209.14159 Da
Monoisotopic Mass: -0.3
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]+	210.148866	151.1
[M+Na]+	232.130808	153.6
[M-H]-	208.134314	144.7
[M+NH4]+	227.175413	177.3
[M+K]+	248.104748	150.2
[M+H-H2O]+	192.138850	145.7
[M+HCOO]-	254.139791	156.7
[M+CH3COO]-	268.155441	159.2
[M+Na-2H]-	230.116256	161.5
[M]+	209.14104142	149.3
[M]-	209.14213858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe