CID 10775790

5-benzoyl-furan-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C13H10O4
SMILES
COC(=O)C1=CC=C(O1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H10O4/c1-16-13(15)11-8-7-10(17-11)12(14)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey
FILYPAWPUAUFFC-UHFFFAOYSA-N
Compound name
methyl 5-benzoylfuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

230.0579 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.065176 148.2
[M+Na]+ 253.047118 156.0
[M-H]- 229.050624 156.1
[M+NH4]+ 248.091723 166.2
[M+K]+ 269.021058 155.6
[M+H-H2O]+ 213.055160 141.8
[M+HCOO]- 275.056101 172.1
[M+CH3COO]- 289.071751 187.6
[M+Na-2H]- 251.032566 152.1
[M]+ 230.05735142 151.7
[M]- 230.05844858 151.7
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

patents stripe