CID 123221

1-adamantaneacetic acid

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

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

InChI

InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)

InChIKey

AOTQGWFNFTVXNQ-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 23
References: 3263
Patents: 194.13068 Da
Monoisotopic Mass: 3.2
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]+	195.137956	146.3
[M+Na]+	217.119898	148.2
[M-H]-	193.123404	140.4
[M+NH4]+	212.164503	171.8
[M+K]+	233.093838	145.2
[M+H-H2O]+	177.127940	141.0
[M+HCOO]-	239.128881	151.7
[M+CH3COO]-	253.144531	154.8
[M+Na-2H]-	215.105346	156.2
[M]+	194.13013142	145.5
[M]-	194.13122858	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe