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]+ 271.169276 163.3
[M+Na]+ 293.151218 165.0
[M-H]- 269.154724 161.6
[M+NH4]+ 288.195823 186.1
[M+K]+ 309.125158 161.0
[M+H-H2O]+ 253.159260 155.0
[M+HCOO]- 315.160201 169.6
[M+CH3COO]- 329.175851 171.2
[M+Na-2H]- 291.136666 172.0
[M]+ 270.16145142 163.7
[M]- 270.16254858 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.