CID 763803

Methyl 2-(5-formylfuran-2-yl)benzoate

Structural Information

Molecular Formula
C13H10O4
SMILES
COC(=O)C1=CC=CC=C1C2=CC=C(O2)C=O
InChI
InChI=1S/C13H10O4/c1-16-13(15)11-5-3-2-4-10(11)12-7-6-9(8-14)17-12/h2-8H,1H3
InChIKey
BTPZHXDOZOEYNQ-UHFFFAOYSA-N
Compound name
methyl 2-(5-formylfuran-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

230.0579 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.065176 147.2
[M+Na]+ 253.047118 156.3
[M-H]- 229.050624 155.4
[M+NH4]+ 248.091723 165.7
[M+K]+ 269.021058 155.4
[M+H-H2O]+ 213.055160 141.0
[M+HCOO]- 275.056101 172.2
[M+CH3COO]- 289.071751 187.9
[M+Na-2H]- 251.032566 151.8
[M]+ 230.05735142 151.8
[M]- 230.05844858 151.8
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

patents stripe