CID 14918

Methyl furan-3-carboxylate

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

COC(=O)C1=COC=C1

InChI

InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3

InChIKey

ZKHQSQYLKSSYIP-UHFFFAOYSA-N

Compound name

methyl furan-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 409
Patents: 126.03169 Da
Monoisotopic Mass: 1.3
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]+	127.038966	120.8
[M+Na]+	149.020908	129.5
[M-H]-	125.024414	125.5
[M+NH4]+	144.065513	143.4
[M+K]+	164.994848	130.9
[M+H-H2O]+	109.028950	116.1
[M+HCOO]-	171.029891	146.1
[M+CH3COO]-	185.045541	167.6
[M+Na-2H]-	147.006356	128.2
[M]+	126.03114142	123.8
[M]-	126.03223858	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe