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

2
Annotation Hits: 0
References: 8
Patents: 216.07864 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.085916	146.0
[M+Na]+	239.067858	154.1
[M-H]-	215.071364	153.8
[M+NH4]+	234.112463	165.0
[M+K]+	255.041798	153.1
[M+H-H2O]+	199.075900	139.7
[M+HCOO]-	261.076841	170.6
[M+CH3COO]-	275.092491	185.5
[M+Na-2H]-	237.053306	151.2
[M]+	216.07809142	149.5
[M]-	216.07918858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe