CID 78517

4792-29-4

Structural Information

Molecular Formula
C9H6O4
SMILES
C1C2=C(C=CC(=C2)C(=O)O)C(=O)O1
InChI
InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
InChIKey
QTWUWCFGWYYRRL-UHFFFAOYSA-N
Compound name
1-oxo-3H-2-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

312
Patents

178.02661 Da
Monoisotopic Mass

0.3
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