CID 28943181

1039891-11-6

Structural Information

Molecular Formula
C16H11ClO4
SMILES
C1=CC=C2C(=C1)C(=C(O2)C(=O)O)COC3=CC=CC=C3Cl
InChI
InChI=1S/C16H11ClO4/c17-12-6-2-4-8-14(12)20-9-11-10-5-1-3-7-13(10)21-15(11)16(18)19/h1-8H,9H2,(H,18,19)
InChIKey
ZNXLPPWUYISSRD-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenoxy)methyl]-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.03458 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04186 164.3
[M+Na]+ 325.02380 175.4
[M-H]- 301.02730 172.4
[M+NH4]+ 320.06840 181.3
[M+K]+ 340.99774 171.1
[M+H-H2O]+ 285.03184 158.5
[M+HCOO]- 347.03278 183.0
[M+CH3COO]- 361.04843 177.7
[M+Na-2H]- 323.00925 169.3
[M]+ 302.03403 171.8
[M]- 302.03513 171.8
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

No patent data available for this compound.