CID 703028

97180-95-5

Structural Information

Molecular Formula
C13H10O4
SMILES
COC(=O)/C=C/1\C(=O)C=C(O1)C2=CC=CC=C2
InChI
InChI=1S/C13H10O4/c1-16-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-8H,1H3/b12-8+
InChIKey
BNDXBUTZZWDWHM-XYOKQWHBSA-N
Compound name
methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

230.0579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.065176 147.6
[M+Na]+ 253.047118 156.1
[M-H]- 229.050624 155.5
[M+NH4]+ 248.091723 166.1
[M+K]+ 269.021058 154.7
[M+H-H2O]+ 213.055160 141.6
[M+HCOO]- 275.056101 171.4
[M+CH3COO]- 289.071751 186.8
[M+Na-2H]- 251.032566 151.3
[M]+ 230.05735142 150.1
[M]- 230.05844858 150.1
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

No patent data available for this compound.