CID 120004

28664-92-8

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)OCC2=C(OC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C16H12O4/c17-16(18)15-13(10-19-11-6-2-1-3-7-11)12-8-4-5-9-14(12)20-15/h1-9H,10H2,(H,17,18)
InChIKey
VJKTUIWQQYVRRB-UHFFFAOYSA-N
Compound name
3-(phenoxymethyl)-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

71
Patents

268.07355 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 157.2
[M+Na]+ 291.06277 166.5
[M-H]- 267.06627 165.1
[M+NH4]+ 286.10737 174.3
[M+K]+ 307.03671 163.8
[M+H-H2O]+ 251.07081 150.5
[M+HCOO]- 313.07175 180.5
[M+CH3COO]- 327.08740 193.5
[M+Na-2H]- 289.04822 163.3
[M]+ 268.07300 161.9
[M]- 268.07410 161.9
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.