CID 65439700

7-chloro-1-benzofuran-3-carboxylic acid

Structural Information

Molecular Formula
C9H5ClO3
SMILES
C1=CC2=C(C(=C1)Cl)OC=C2C(=O)O
InChI
InChI=1S/C9H5ClO3/c10-7-3-1-2-5-6(9(11)12)4-13-8(5)7/h1-4H,(H,11,12)
InChIKey
MOPRSSLPVFTAGU-UHFFFAOYSA-N
Compound name
7-chloro-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

195.99272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00000 134.2
[M+Na]+ 218.98194 146.3
[M-H]- 194.98544 139.3
[M+NH4]+ 214.02654 155.8
[M+K]+ 234.95588 143.1
[M+H-H2O]+ 178.98998 130.5
[M+HCOO]- 240.99092 153.7
[M+CH3COO]- 255.00657 178.1
[M+Na-2H]- 216.96739 141.5
[M]+ 195.99217 139.7
[M]- 195.99327 139.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe