CID 3044353

57105-58-5

Structural Information

Molecular Formula
C9H12O5
SMILES
COC(=O)C1C2CCC(C1C(=O)O)O2
InChI
InChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)
InChIKey
RTYHOZSKZMLUKB-UHFFFAOYSA-N
Compound name
3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

83
Patents

200.06847 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 141.7
[M+Na]+ 223.05769 148.6
[M-H]- 199.06119 144.0
[M+NH4]+ 218.10229 164.0
[M+K]+ 239.03163 149.2
[M+H-H2O]+ 183.06573 138.6
[M+HCOO]- 245.06667 159.8
[M+CH3COO]- 259.08232 181.0
[M+Na-2H]- 221.04314 143.5
[M]+ 200.06792 143.5
[M]- 200.06902 143.5
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