CID 45792521

6-chloro-3-phenyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C15H9ClO3
SMILES
C1=CC=C(C=C1)C2=C(OC3=C2C=CC(=C3)Cl)C(=O)O
InChI
InChI=1S/C15H9ClO3/c16-10-6-7-11-12(8-10)19-14(15(17)18)13(11)9-4-2-1-3-5-9/h1-8H,(H,17,18)
InChIKey
PJKPYMBVXIXFSZ-UHFFFAOYSA-N
Compound name
6-chloro-3-phenyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

272.02402 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.03130 156.8
[M+Na]+ 295.01324 168.5
[M-H]- 271.01674 165.1
[M+NH4]+ 290.05784 175.1
[M+K]+ 310.98718 163.7
[M+H-H2O]+ 255.02128 151.4
[M+HCOO]- 317.02222 175.7
[M+CH3COO]- 331.03787 170.7
[M+Na-2H]- 292.99869 162.2
[M]+ 272.02347 162.5
[M]- 272.02457 162.5
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