CID 303802

15897-81-1

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

C1C2CC3CC1CC(C2)C3C(=O)O

InChI

InChI=1S/C11H16O2/c12-11(13)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,12,13)

InChIKey

UNGMXQVELCJRIH-UHFFFAOYSA-N

Compound name

adamantane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 643
Patents: 180.11504 Da
Monoisotopic Mass: 2.8
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]+	181.12232	139.9
[M+Na]+	203.10426	141.8
[M-H]-	179.10776	134.2
[M+NH4]+	198.14886	164.2
[M+K]+	219.07820	139.4
[M+H-H2O]+	163.11230	135.3
[M+HCOO]-	225.11324	145.7
[M+CH3COO]-	239.12889	148.8
[M+Na-2H]-	201.08971	149.0
[M]+	180.11449	138.8
[M]-	180.11559	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe