CID 58824163

Methyl 4-(hydroxymethyl)-5-methylfuran-2-carboxylate

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CC1=C(C=C(O1)C(=O)OC)CO

InChI

InChI=1S/C8H10O4/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3,9H,4H2,1-2H3

InChIKey

WMMLKFQIKWKPCQ-UHFFFAOYSA-N

Compound name

methyl 4-(hydroxymethyl)-5-methylfuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 170.0579 Da
Monoisotopic Mass: 0.7
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]+	171.06518	132.4
[M+Na]+	193.04712	141.6
[M-H]-	169.05062	136.2
[M+NH4]+	188.09172	153.1
[M+K]+	209.02106	142.0
[M+H-H2O]+	153.05516	127.9
[M+HCOO]-	215.05610	155.7
[M+CH3COO]-	229.07175	175.5
[M+Na-2H]-	191.03257	137.0
[M]+	170.05735	136.5
[M]-	170.05845	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe