CID 275087

3-oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid

Structural Information

Molecular Formula
C9H6O4
SMILES
C1=CC=C2C(=C1)C(OC2=O)C(=O)O
InChI
InChI=1S/C9H6O4/c10-8(11)7-5-3-1-2-4-6(5)9(12)13-7/h1-4,7H,(H,10,11)
InChIKey
FRHBUJIXNLOLOF-UHFFFAOYSA-N
Compound name
3-oxo-1H-2-benzofuran-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

178.02661 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03389 131.4
[M+Na]+ 201.01583 140.7
[M-H]- 177.01933 135.9
[M+NH4]+ 196.06043 152.4
[M+K]+ 216.98977 139.8
[M+H-H2O]+ 161.02387 126.9
[M+HCOO]- 223.02481 153.0
[M+CH3COO]- 237.04046 176.2
[M+Na-2H]- 199.00128 137.5
[M]+ 178.02606 132.7
[M]- 178.02716 132.7
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

patents stripe