CID 137628

Methyl 5-methyl-2-furancarboxylate

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

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

InChI

InChI=1S/C7H8O3/c1-5-3-4-6(10-5)7(8)9-2/h3-4H,1-2H3

InChIKey

XBYZJUMTKHUJIY-UHFFFAOYSA-N

Compound name

methyl 5-methylfuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 367
Patents: 140.04735 Da
Monoisotopic Mass: 1.6
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]+	141.054626	124.7
[M+Na]+	163.036568	133.9
[M-H]-	139.040074	129.7
[M+NH4]+	158.081173	147.1
[M+K]+	179.010508	135.1
[M+H-H2O]+	123.044610	120.1
[M+HCOO]-	185.045551	149.7
[M+CH3COO]-	199.061201	171.8
[M+Na-2H]-	161.022016	130.9
[M]+	140.04680142	128.5
[M]-	140.04789858	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe