CID 177799853

3026716-48-0

Structural Information

Molecular Formula

C₁₂H₁₂FNO₃

SMILES

COC(=O)CC1=CC2=C(C(=C1)F)OC(=C2)CN

InChI

InChI=1S/C12H12FNO3/c1-16-11(15)4-7-2-8-5-9(6-14)17-12(8)10(13)3-7/h2-3,5H,4,6,14H2,1H3

InChIKey

JBAKHEBVFVKFEB-UHFFFAOYSA-N

Compound name

methyl 2-[2-(aminomethyl)-7-fluoro-1-benzofuran-5-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.08012 Da
Monoisotopic Mass: 1.1
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]+	238.087396	149.1
[M+Na]+	260.069338	159.6
[M-H]-	236.072844	153.7
[M+NH4]+	255.113943	168.5
[M+K]+	276.043278	157.7
[M+H-H2O]+	220.077380	142.6
[M+HCOO]-	282.078321	173.0
[M+CH3COO]-	296.093971	193.4
[M+Na-2H]-	258.054786	153.8
[M]+	237.07957142	153.0
[M]-	237.08066858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.