CID 64389

56531-55-6

Structural Information

Molecular Formula
C17H20O3
SMILES
C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C17H20O3/c18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20/h1-4,11-12,18H,5-10H2,(H,19,20)
InChIKey
VOIFCTZBZXPLPQ-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)adamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

272.14124 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.148516 164.5
[M+Na]+ 295.130458 167.1
[M-H]- 271.133964 160.6
[M+NH4]+ 290.175063 187.9
[M+K]+ 311.104398 162.5
[M+H-H2O]+ 255.138500 156.9
[M+HCOO]- 317.139441 168.2
[M+CH3COO]- 331.155091 171.8
[M+Na-2H]- 293.115906 174.2
[M]+ 272.14069142 163.5
[M]- 272.14178858 163.5
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

patents stripe