CID 51830

3-adamantanecarboxylic acid, m-tolyl ester

Structural Information

Molecular Formula
C18H22O2
SMILES
CC1=CC(=CC=C1)OC(=O)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C18H22O2/c1-12-3-2-4-16(5-12)20-17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3
InChIKey
DYVRJWFCGLMSCP-UHFFFAOYSA-N
Compound name
(3-methylphenyl) adamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 163.3
[M+Na]+ 293.15122 165.0
[M-H]- 269.15472 161.6
[M+NH4]+ 288.19582 186.1
[M+K]+ 309.12516 161.0
[M+H-H2O]+ 253.15926 155.0
[M+HCOO]- 315.16020 169.6
[M+CH3COO]- 329.17585 171.2
[M+Na-2H]- 291.13667 172.0
[M]+ 270.16145 163.7
[M]- 270.16255 163.7
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

No patent data available for this compound.