CID 136544

4-methylbicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C10H16O2
SMILES
CC12CCC(CC1)(CC2)C(=O)O
InChI
InChI=1S/C10H16O2/c1-9-2-5-10(6-3-9,7-4-9)8(11)12/h2-7H2,1H3,(H,11,12)
InChIKey
VAIOYMYTWWCODC-UHFFFAOYSA-N
Compound name
4-methylbicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

168.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 140.7
[M+Na]+ 191.10426 145.3
[M-H]- 167.10776 136.3
[M+NH4]+ 186.14886 168.5
[M+K]+ 207.07820 142.9
[M+H-H2O]+ 151.11230 136.8
[M+HCOO]- 213.11324 150.3
[M+CH3COO]- 227.12889 151.1
[M+Na-2H]- 189.08971 152.1
[M]+ 168.11449 140.2
[M]- 168.11559 140.2
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