CID 4409071

5-(methoxycarbonyl)bicyclo[3.1.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C10H14O4
SMILES
COC(=O)C12CCCC(C1)(C2)C(=O)O
InChI
InChI=1S/C10H14O4/c1-14-8(13)10-4-2-3-9(5-10,6-10)7(11)12/h2-6H2,1H3,(H,11,12)
InChIKey
XBHAKHGDPDKVAY-UHFFFAOYSA-N
Compound name
5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

198.0892 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 156.6
[M+Na]+ 221.078418 160.7
[M-H]- 197.081924 154.3
[M+NH4]+ 216.123023 176.1
[M+K]+ 237.052358 162.6
[M+H-H2O]+ 181.086460 149.1
[M+HCOO]- 243.087401 167.1
[M+CH3COO]- 257.103051 187.2
[M+Na-2H]- 219.063866 165.4
[M]+ 198.08865142 168.1
[M]- 198.08974858 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe