CID 10953489

(1r,5s)-3-oxabicyclo[3.2.0]hept-6-ene-2,4-dione

Structural Information

Molecular Formula
C6H4O3
SMILES
C1=C[C@H]2[C@@H]1C(=O)OC2=O
InChI
InChI=1S/C6H4O3/c7-5-3-1-2-4(3)6(8)9-5/h1-4H/t3-,4+
InChIKey
XREQZAHSEPNASW-ZXZARUISSA-N
Compound name
(1S,5R)-3-oxabicyclo[3.2.0]hept-6-ene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

124.016045 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.02332 110.5
[M+Na]+ 147.00526 119.5
[M-H]- 123.00877 116.6
[M+NH4]+ 142.04987 128.2
[M+K]+ 162.97920 122.7
[M+H-H2O]+ 107.01330 102.5
[M+HCOO]- 169.01425 133.6
[M+CH3COO]- 183.02990 172.7
[M+Na-2H]- 144.99071 118.6
[M]+ 124.01550 121.5
[M]- 124.01659 121.5
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

patents stripe