CID 41912

56531-69-2

Structural Information

Molecular Formula

C₁₈H₂₂O₂

SMILES

CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O

InChI

InChI=1S/C18H22O2/c1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)16(19)20/h2-5,13-14H,6-11H2,1H3,(H,19,20)

InChIKey

UWPMIBVQZDSYNA-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)adamantane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 31
Patents: 270.162 Da
Monoisotopic Mass: 4.2
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]+	271.16928	165.8
[M+Na]+	293.15122	168.4
[M-H]-	269.15472	163.0
[M+NH4]+	288.19582	189.8
[M+K]+	309.12516	163.5
[M+H-H2O]+	253.15926	157.4
[M+HCOO]-	315.16020	170.4
[M+CH3COO]-	329.17585	173.3
[M+Na-2H]-	291.13667	174.8
[M]+	270.16145	165.0
[M]-	270.16255	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe