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]+ 315.159076 174.7
[M+Na]+ 337.141018 176.4
[M-H]- 313.144524 171.5
[M+NH4]+ 332.185623 196.7
[M+K]+ 353.114958 172.9
[M+H-H2O]+ 297.149060 166.6
[M+HCOO]- 359.150001 178.3
[M+CH3COO]- 373.165651 181.4
[M+Na-2H]- 335.126466 182.9
[M]+ 314.15125142 175.9
[M]- 314.15234858 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.