CID 64602

Methyl 5-(1-adamantyl)-2-hydroxybenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.1569 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 167.1
[M+Na]+ 309.14612 169.1
[M-H]- 285.14962 164.2
[M+NH4]+ 304.19072 188.8
[M+K]+ 325.12006 165.2
[M+H-H2O]+ 269.15416 159.4
[M+HCOO]- 331.15510 171.9
[M+CH3COO]- 345.17075 174.5
[M+Na-2H]- 307.13157 175.2
[M]+ 286.15635 167.7
[M]- 286.15745 167.7
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.