CID 608139

Benzoic acid, 4-(5-formyl-2-furanyl)-, ethyl ester

Structural Information

Molecular Formula

C₁₄H₁₂O₄

SMILES

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=O

InChI

InChI=1S/C14H12O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-9H,2H2,1H3

InChIKey

UWLKFGFYBKJASW-UHFFFAOYSA-N

Compound name

ethyl 4-(5-formylfuran-2-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 51
Patents: 244.07356 Da
Monoisotopic Mass: 2.7
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]+	245.080836	152.0
[M+Na]+	267.062778	160.7
[M-H]-	243.066284	160.1
[M+NH4]+	262.107383	170.0
[M+K]+	283.036718	159.5
[M+H-H2O]+	227.070820	145.6
[M+HCOO]-	289.071761	176.6
[M+CH3COO]-	303.087411	190.9
[M+Na-2H]-	265.048226	156.0
[M]+	244.07301142	157.0
[M]-	244.07410858	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe