CID 41911

56531-57-8

Structural Information

Molecular Formula

C₁₉H₂₄O₂

SMILES

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

InChI

InChI=1S/C19H24O2/c1-12-3-4-16(5-13(12)2)18-7-14-6-15(8-18)10-19(9-14,11-18)17(20)21/h3-5,14-15H,6-11H2,1-2H3,(H,20,21)

InChIKey

OSUAHUMJPBHFKV-UHFFFAOYSA-N

Compound name

3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 284.17764 Da
Monoisotopic Mass: 4.6
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]+	285.184916	170.6
[M+Na]+	307.166858	173.5
[M-H]-	283.170364	167.9
[M+NH4]+	302.211463	194.4
[M+K]+	323.140798	168.5
[M+H-H2O]+	267.174900	162.3
[M+HCOO]-	329.175841	174.7
[M+CH3COO]-	343.191491	178.0
[M+Na-2H]-	305.152306	178.4
[M]+	284.17709142	170.4
[M]-	284.17818858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe