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]+ 225.148526 158.9
[M+Na]+ 247.130468 163.9
[M-H]- 223.133974 152.5
[M+NH4]+ 242.175073 188.1
[M+K]+ 263.104408 159.9
[M+H-H2O]+ 207.138510 153.3
[M+HCOO]- 269.139451 162.2
[M+CH3COO]- 283.155101 167.2
[M+Na-2H]- 245.115916 170.5
[M]+ 224.14070142 159.8
[M]- 224.14179858 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

literature stripe

Patent stripe

patents stripe