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]+ 171.06518 131.8
[M+Na]+ 193.04712 138.8
[M-H]- 169.05062 133.9
[M+NH4]+ 188.09172 153.6
[M+K]+ 209.02106 138.5
[M+H-H2O]+ 153.05516 128.0
[M+HCOO]- 215.05610 149.0
[M+CH3COO]- 229.07175 175.6
[M+Na-2H]- 191.03257 136.5
[M]+ 170.05735 130.4
[M]- 170.05845 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.