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

5
Patents

198.0892 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 156.6
[M+Na]+ 221.07842 160.7
[M-H]- 197.08192 154.3
[M+NH4]+ 216.12302 176.1
[M+K]+ 237.05236 162.6
[M+H-H2O]+ 181.08646 149.1
[M+HCOO]- 243.08740 167.1
[M+CH3COO]- 257.10305 187.2
[M+Na-2H]- 219.06387 165.4
[M]+ 198.08865 168.1
[M]- 198.08975 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