CID 6447051

Acetic acid, (3-((3-oxo-2(3h)-benzofuranylidene)methyl)phenoxy)-

Structural Information

Molecular Formula
C17H12O5
SMILES
C1=CC=C2C(=C1)C(=O)/C(=C\C3=CC(=CC=C3)OCC(=O)O)/O2
InChI
InChI=1S/C17H12O5/c18-16(19)10-21-12-5-3-4-11(8-12)9-15-17(20)13-6-1-2-7-14(13)22-15/h1-9H,10H2,(H,18,19)/b15-9+
InChIKey
WQCQIZYGGMHWOQ-OQLLNIDSSA-N
Compound name
2-[3-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06848 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.075756 164.3
[M+Na]+ 319.057698 172.5
[M-H]- 295.061204 171.7
[M+NH4]+ 314.102303 180.1
[M+K]+ 335.031638 169.4
[M+H-H2O]+ 279.065740 157.7
[M+HCOO]- 341.066681 185.0
[M+CH3COO]- 355.082331 198.4
[M+Na-2H]- 317.043146 167.6
[M]+ 296.06793142 166.9
[M]- 296.06902858 166.9
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.