CID 2736354

3-ethyladamantane-1-carboxylic acid

Structural Information

Molecular Formula
C13H20O2
SMILES
CCC12CC3CC(C1)CC(C3)(C2)C(=O)O
InChI
InChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKey
ZJBLNYRNJSFPQO-UHFFFAOYSA-N
Compound name
3-ethyladamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

36
Patents

208.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 152.9
[M+Na]+ 231.13555 155.6
[M-H]- 207.13905 147.1
[M+NH4]+ 226.18015 179.7
[M+K]+ 247.10949 152.1
[M+H-H2O]+ 191.14359 147.1
[M+HCOO]- 253.14453 157.8
[M+CH3COO]- 267.16018 161.2
[M+Na-2H]- 229.12100 162.9
[M]+ 208.14578 152.7
[M]- 208.14688 152.7
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