CID 2736224

3,5-dimethyladamantane-1-carboxylic acid

Structural Information

Molecular Formula
C13H20O2
SMILES
CC12CC3CC(C1)(CC(C3)(C2)C(=O)O)C
InChI
InChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKey
BSWOQWGHXZTDOO-UHFFFAOYSA-N
Compound name
3,5-dimethyladamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

428
Patents

208.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 154.1
[M+Na]+ 231.13555 158.2
[M-H]- 207.13905 148.7
[M+NH4]+ 226.18015 182.8
[M+K]+ 247.10949 154.4
[M+H-H2O]+ 191.14359 148.1
[M+HCOO]- 253.14453 158.9
[M+CH3COO]- 267.16018 162.8
[M+Na-2H]- 229.12100 164.9
[M]+ 208.14578 154.4
[M]- 208.14688 154.4
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