CID 155822454

2739951-63-2

Structural Information

Molecular Formula
C8H10O4
SMILES
COC(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1O2
InChI
InChI=1S/C8H10O4/c1-11-8(10)5-2-4-3-6(9)7(5)12-4/h4-5,7H,2-3H2,1H3/t4-,5-,7+/m1/s1
InChIKey
IJBAQVMNOMNWTL-XAHCXIQSSA-N
Compound name
methyl (1S,2R,4R)-6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.0579 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06518 133.2
[M+Na]+ 193.04712 141.6
[M-H]- 169.05062 137.1
[M+NH4]+ 188.09172 157.6
[M+K]+ 209.02106 142.2
[M+H-H2O]+ 153.05516 130.2
[M+HCOO]- 215.05610 154.1
[M+CH3COO]- 229.07175 177.4
[M+Na-2H]- 191.03257 137.1
[M]+ 170.05735 135.7
[M]- 170.05845 135.7
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.