CID 5063080

352530-38-2

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

CCOC(=O)C1=CC=C(O1)C

InChI

InChI=1S/C8H10O3/c1-3-10-8(9)7-5-4-6(2)11-7/h4-5H,3H2,1-2H3

InChIKey

CDQUPTICIPKERO-UHFFFAOYSA-N

Compound name

ethyl 5-methylfuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 154.06299 Da
Monoisotopic Mass: 1.9
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]+	155.07027	129.6
[M+Na]+	177.05221	138.4
[M-H]-	153.05571	134.4
[M+NH4]+	172.09681	151.4
[M+K]+	193.02615	139.2
[M+H-H2O]+	137.06025	124.8
[M+HCOO]-	199.06119	154.2
[M+CH3COO]-	213.07684	174.8
[M+Na-2H]-	175.03766	135.2
[M]+	154.06244	133.7
[M]-	154.06354	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe