CID 870990

2-(adamantan-2-yl)acetic acid

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

C1C2CC3CC1CC(C2)C3CC(=O)O

InChI

InChI=1S/C12H18O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,13,14)

InChIKey

KVBKBENCOHRLFW-UHFFFAOYSA-N

Compound name

2-(2-adamantyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 161
Patents: 194.13068 Da
Monoisotopic Mass: 3.0
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]+	195.13796	140.3
[M+Na]+	217.11990	149.2
[M+NH4]+	212.16450	151.5
[M+K]+	233.09384	142.5
[M-H]-	193.12340	137.8
[M+Na-2H]-	215.10535	135.8
[M]+	194.13013	140.7
[M]-	194.13123	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe