CID 37791

37589-22-3

Structural Information

Molecular Formula

C₁₇H₂₀O₂

SMILES

C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)

InChIKey

APWLCUAAISKVPI-UHFFFAOYSA-N

Compound name

3-phenyladamantane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 81
Patents: 256.14633 Da
Monoisotopic Mass: 3.9
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]+	257.15361	161.6
[M+Na]+	279.13555	172.2
[M+NH4]+	274.18015	175.9
[M+K]+	295.10949	160.2
[M-H]-	255.13905	161.7
[M+Na-2H]-	277.12100	162.4
[M]+	256.14578	163.5
[M]-	256.14688	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe