CID 64606

3-(4-acetoxyphenyl)adamantanecarboxylic acid

Structural Information

Molecular Formula
C19H22O4
SMILES
CC(=O)OC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O
InChI
InChI=1S/C19H22O4/c1-12(20)23-16-4-2-15(3-5-16)18-7-13-6-14(8-18)10-19(9-13,11-18)17(21)22/h2-5,13-14H,6-11H2,1H3,(H,21,22)
InChIKey
OKQMIIAVSFZFNN-UHFFFAOYSA-N
Compound name
3-(4-acetyloxyphenyl)adamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 174.7
[M+Na]+ 337.14102 176.4
[M-H]- 313.14452 171.5
[M+NH4]+ 332.18562 196.7
[M+K]+ 353.11496 172.9
[M+H-H2O]+ 297.14906 166.6
[M+HCOO]- 359.15000 178.3
[M+CH3COO]- 373.16565 181.4
[M+Na-2H]- 335.12647 182.9
[M]+ 314.15125 175.9
[M]- 314.15235 175.9
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.