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

5
References

5
Patents

156.04225 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.049526 128.0
[M+Na]+ 179.031468 139.4
[M-H]- 155.034974 132.4
[M+NH4]+ 174.076073 143.3
[M+K]+ 195.005408 137.2
[M+H-H2O]+ 139.039510 123.2
[M+HCOO]- 201.040451 147.2
[M+CH3COO]- 215.056101 175.5
[M+Na-2H]- 177.016916 135.5
[M]+ 156.04170142 131.7
[M]- 156.04279858 131.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.