CID 75898

Homogentisic acid gamma-lactone

Structural Information

Molecular Formula
C8H6O3
SMILES
C1C2=C(C=CC(=C2)O)OC1=O
InChI
InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
InChIKey
POUITAHNNRJWMA-UHFFFAOYSA-N
Compound name
5-hydroxy-3H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

160
Patents

150.0317 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03898 124.4
[M+Na]+ 173.02092 134.4
[M-H]- 149.02442 129.1
[M+NH4]+ 168.06552 146.9
[M+K]+ 188.99486 133.3
[M+H-H2O]+ 133.02896 120.3
[M+HCOO]- 195.02990 147.1
[M+CH3COO]- 209.04555 170.9
[M+Na-2H]- 171.00637 132.3
[M]+ 150.03115 125.4
[M]- 150.03225 125.4
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