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

11
Patents

286.1569 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 168.4
[M+Na]+ 309.146118 170.8
[M-H]- 285.149624 165.5
[M+NH4]+ 304.190723 191.7
[M+K]+ 325.120058 166.7
[M+H-H2O]+ 269.154160 160.0
[M+HCOO]- 331.155101 173.1
[M+CH3COO]- 345.170751 175.8
[M+Na-2H]- 307.131566 177.8
[M]+ 286.15635142 169.1
[M]- 286.15744858 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