CID 88529

20416-08-4

Structural Information

Molecular Formula
C13H12O3
SMILES
COC(=O)C1=COC(=C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H12O3/c1-15-13(14)11-8-12(16-9-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKey
DGEHQARARXBTFY-UHFFFAOYSA-N
Compound name
methyl 5-benzylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

216.07864 Da
Monoisotopic Mass

2.8
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

No literature data available for this compound.

Patent stripe

patents stripe