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]+ 171.065176 133.2
[M+Na]+ 193.047118 141.6
[M-H]- 169.050624 137.1
[M+NH4]+ 188.091723 157.6
[M+K]+ 209.021058 142.2
[M+H-H2O]+ 153.055160 130.2
[M+HCOO]- 215.056101 154.1
[M+CH3COO]- 229.071751 177.4
[M+Na-2H]- 191.032566 137.1
[M]+ 170.05735142 135.7
[M]- 170.05844858 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.