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

65
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

literature stripe

Patent stripe

patents stripe