CID 713937

56671-28-4

Structural Information

Molecular Formula
C9H8O4
SMILES
C1CC2=C(C(=O)C1)C(=CO2)C(=O)O
InChI
InChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
InChIKey
FABBWECRHZNMDQ-UHFFFAOYSA-N
Compound name
4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

221
Patents

180.04225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 134.4
[M+Na]+ 203.03147 144.9
[M+NH4]+ 198.07607 142.2
[M+K]+ 219.00541 142.8
[M-H]- 179.03497 135.9
[M+Na-2H]- 201.01692 137.1
[M]+ 180.04170 136.0
[M]- 180.04280 136.0
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