CID 14092083

3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid

Structural Information

Molecular Formula
C13H20O3
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)O)C(=O)O)C
InChI
InChI=1S/C13H20O3/c1-10-3-11(2)5-12(4-10,9(14)15)8-13(16,6-10)7-11/h16H,3-8H2,1-2H3,(H,14,15)
InChIKey
AUHXIJPALFNIHE-UHFFFAOYSA-N
Compound name
3-hydroxy-5,7-dimethyladamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

224.14125 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 158.9
[M+Na]+ 247.13047 163.9
[M-H]- 223.13397 152.5
[M+NH4]+ 242.17507 188.1
[M+K]+ 263.10441 159.9
[M+H-H2O]+ 207.13851 153.3
[M+HCOO]- 269.13945 162.2
[M+CH3COO]- 283.15510 167.2
[M+Na-2H]- 245.11592 170.5
[M]+ 224.14070 159.8
[M]- 224.14180 159.8
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.