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

6
Patents

284.17764 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.18492 168.8
[M+Na]+ 307.16686 179.7
[M+NH4]+ 302.21146 182.8
[M+K]+ 323.14080 167.7
[M-H]- 283.17036 168.9
[M+Na-2H]- 305.15231 168.8
[M]+ 284.17709 170.8
[M]- 284.17819 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe