CID 595656

1-benzofuran-5-carboxylic acid

Structural Information

Molecular Formula
C9H6O3
SMILES
C1=CC2=C(C=CO2)C=C1C(=O)O
InChI
InChI=1S/C9H6O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
InChIKey
GTWXSZIQNTUNKR-UHFFFAOYSA-N
Compound name
1-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

708
Patents

162.0317 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03898 127.5
[M+Na]+ 185.02092 137.9
[M-H]- 161.02442 132.5
[M+NH4]+ 180.06552 149.4
[M+K]+ 200.99486 136.7
[M+H-H2O]+ 145.02896 122.9
[M+HCOO]- 207.02990 151.7
[M+CH3COO]- 221.04555 173.1
[M+Na-2H]- 183.00637 136.1
[M]+ 162.03115 130.6
[M]- 162.03225 130.6
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