CID 6447051

(3-((3-oxo-2(3h)-benzofuranylidene)methyl)phenoxy)acetic acid

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]+ 297.07576 164.3
[M+Na]+ 319.05770 172.5
[M-H]- 295.06120 171.7
[M+NH4]+ 314.10230 180.1
[M+K]+ 335.03164 169.4
[M+H-H2O]+ 279.06574 157.7
[M+HCOO]- 341.06668 185.0
[M+CH3COO]- 355.08233 198.4
[M+Na-2H]- 317.04315 167.6
[M]+ 296.06793 166.9
[M]- 296.06903 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.