CID 62007

2-phenyl-3-carbethoxyfuran

Structural Information

Molecular Formula
C13H12O3
SMILES
CCOC(=O)C1=C(OC=C1)C2=CC=CC=C2
InChI
InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey
VMAQXZDICAYJMS-UHFFFAOYSA-N
Compound name
ethyl 2-phenylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

101
Patents

216.07864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 146.0
[M+Na]+ 239.06786 154.1
[M-H]- 215.07136 153.8
[M+NH4]+ 234.11246 165.0
[M+K]+ 255.04180 153.1
[M+H-H2O]+ 199.07590 139.7
[M+HCOO]- 261.07684 170.6
[M+CH3COO]- 275.09249 185.5
[M+Na-2H]- 237.05331 151.2
[M]+ 216.07809 149.5
[M]- 216.07919 149.5
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