CID 165639087

2763584-88-7

Structural Information

Molecular Formula
C8H10O4
SMILES
C1[C@H]2CC(=O)[C@@H]1[C@@H](OC2)C(=O)O
InChI
InChI=1S/C8H10O4/c9-6-2-4-1-5(6)7(8(10)11)12-3-4/h4-5,7H,1-3H2,(H,10,11)/t4-,5+,7+/m0/s1
InChIKey
AGOXALNWQAWXFW-HBPOCXIASA-N
Compound name
(1S,2R,5S)-7-oxo-3-oxabicyclo[3.2.1]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.0579 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 131.8
[M+Na]+ 193.047118 138.8
[M-H]- 169.050624 133.9
[M+NH4]+ 188.091723 153.6
[M+K]+ 209.021058 138.5
[M+H-H2O]+ 153.055160 128.0
[M+HCOO]- 215.056101 149.0
[M+CH3COO]- 229.071751 175.6
[M+Na-2H]- 191.032566 136.5
[M]+ 170.05735142 130.4
[M]- 170.05844858 130.4
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.