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

41
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

literature stripe

Patent stripe

patents stripe