CID 169546191

2385005-05-8

Structural Information

Molecular Formula
C9H12O5
SMILES
COC(=O)C12CC(C1)(COC2)C(=O)O
InChI
InChI=1S/C9H12O5/c1-13-7(12)9-2-8(3-9,6(10)11)4-14-5-9/h2-5H2,1H3,(H,10,11)
InChIKey
KIJVTUZNPHVWGS-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06847 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 150.8
[M+Na]+ 223.05769 155.1
[M-H]- 199.06119 149.2
[M+NH4]+ 218.10229 168.9
[M+K]+ 239.03163 159.0
[M+H-H2O]+ 183.06573 143.3
[M+HCOO]- 245.06667 161.0
[M+CH3COO]- 259.08232 186.5
[M+Na-2H]- 221.04314 161.5
[M]+ 200.06792 164.0
[M]- 200.06902 164.0
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

No patent data available for this compound.