CID 64604

Methyl 3-(4-hydroxyphenyl)adamantanecarboxylate

Structural Information

Molecular Formula
C18H22O3
SMILES
COC(=O)C12CC3CC(C1)CC(C3)(C2)C4=CC=C(C=C4)O
InChI
InChI=1S/C18H22O3/c1-21-16(20)18-9-12-6-13(10-18)8-17(7-12,11-18)14-2-4-15(19)5-3-14/h2-5,12-13,19H,6-11H2,1H3
InChIKey
ACUWZNKUALBCHV-UHFFFAOYSA-N
Compound name
methyl 3-(4-hydroxyphenyl)adamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 168.5
[M+Na]+ 309.14612 171.0
[M-H]- 285.14962 165.7
[M+NH4]+ 304.19072 192.0
[M+K]+ 325.12006 166.9
[M+H-H2O]+ 269.15416 160.2
[M+HCOO]- 331.15510 173.3
[M+CH3COO]- 345.17075 176.0
[M+Na-2H]- 307.13157 177.9
[M]+ 286.15635 169.2
[M]- 286.15745 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.