CID 73055

Pj4pk27l5k

Structural Information

Molecular Formula
C7H8O4
SMILES
C1=C(C(=O)[C@@H]2[C@H]([C@@H]1O)O2)CO
InChI
InChI=1S/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6+,7-/m1/s1
InChIKey
VTLJDPHPVHSVGR-PRMYIZFSSA-N
Compound name
(1S,5R,6S)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2
Patents

156.04225 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 129.5
[M+Na]+ 179.03147 142.3
[M+NH4]+ 174.07607 137.9
[M+K]+ 195.00541 139.8
[M-H]- 155.03497 137.9
[M+Na-2H]- 177.01692 135.0
[M]+ 156.04170 134.7
[M]- 156.04280 134.7
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.