CID 251531

Phenethyl 2-furoate

Structural Information

Molecular Formula

C₁₃H₁₂O₃

SMILES

C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2

InChI

InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

InChIKey

QKPSYARWSBJEDY-UHFFFAOYSA-N

Compound name

2-phenylethyl furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 266
Patents: 216.07864 Da
Monoisotopic Mass: 3.1
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	146.6
[M+Na]+	239.067858	153.6
[M-H]-	215.071364	153.9
[M+NH4]+	234.112463	165.1
[M+K]+	255.041798	152.7
[M+H-H2O]+	199.075900	139.9
[M+HCOO]-	261.076841	171.1
[M+CH3COO]-	275.092491	184.4
[M+Na-2H]-	237.053306	152.3
[M]+	216.07809142	149.6
[M]-	216.07918858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe