CID 5200415

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

Structural Information

Molecular Formula
C18H22O3
SMILES
COC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O
InChI
InChI=1S/C18H22O3/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H,19,20)
InChIKey
WFABACNPVFIEPX-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)adamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

286.1569 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 168.4
[M+Na]+ 309.14612 170.8
[M-H]- 285.14962 165.5
[M+NH4]+ 304.19072 191.7
[M+K]+ 325.12006 166.7
[M+H-H2O]+ 269.15416 160.0
[M+HCOO]- 331.15510 173.1
[M+CH3COO]- 345.17075 175.8
[M+Na-2H]- 307.13157 177.8
[M]+ 286.15635 169.1
[M]- 286.15745 169.1
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