CID 74953

2076-36-0

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

CC1=C(OC2=CC=CC=C12)C(=O)OC

InChI

InChI=1S/C11H10O3/c1-7-8-5-3-4-6-9(8)14-10(7)11(12)13-2/h3-6H,1-2H3

InChIKey

HVUOTQOUAMXGLR-UHFFFAOYSA-N

Compound name

methyl 3-methyl-1-benzofuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 190.06299 Da
Monoisotopic Mass: 2.9
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]+	191.070266	136.4
[M+Na]+	213.052208	147.3
[M-H]-	189.055714	142.8
[M+NH4]+	208.096813	158.2
[M+K]+	229.026148	146.6
[M+H-H2O]+	173.060250	131.5
[M+HCOO]-	235.061191	161.4
[M+CH3COO]-	249.076841	182.2
[M+Na-2H]-	211.037656	143.6
[M]+	190.06244142	142.4
[M]-	190.06353858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe