CID 6447040

Benzoic acid, 4-((3-oxo-2(3h)-benzofuranylidene)methyl)-

Structural Information

Molecular Formula
C16H10O4
SMILES
C1=CC=C2C(=C1)C(=O)/C(=C\C3=CC=C(C=C3)C(=O)O)/O2
InChI
InChI=1S/C16H10O4/c17-15-12-3-1-2-4-13(12)20-14(15)9-10-5-7-11(8-6-10)16(18)19/h1-9H,(H,18,19)/b14-9+
InChIKey
XNNJPMYNORHKRV-NTEUORMPSA-N
Compound name
4-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.05792 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.065196 156.8
[M+Na]+ 289.047138 165.7
[M-H]- 265.050644 164.4
[M+NH4]+ 284.091743 174.1
[M+K]+ 305.021078 162.2
[M+H-H2O]+ 249.055180 150.7
[M+HCOO]- 311.056121 177.7
[M+CH3COO]- 325.071771 193.2
[M+Na-2H]- 287.032586 160.5
[M]+ 266.05737142 157.7
[M]- 266.05846858 157.7
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.