CID 58854336

Methyl 5-amino-2-(difluoromethoxy)benzoate

Structural Information

Molecular Formula

C₉H₉F₂NO₃

SMILES

COC(=O)C1=C(C=CC(=C1)N)OC(F)F

InChI

InChI=1S/C9H9F2NO3/c1-14-8(13)6-4-5(12)2-3-7(6)15-9(10)11/h2-4,9H,12H2,1H3

InChIKey

AWOSXPXMIVSGDT-UHFFFAOYSA-N

Compound name

methyl 5-amino-2-(difluoromethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 217.05505 Da
Monoisotopic Mass: 3.0
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]+	218.06233	145.0
[M+Na]+	240.04427	153.9
[M+NH4]+	235.08887	150.4
[M+K]+	256.01821	150.0
[M-H]-	216.04777	143.1
[M+Na-2H]-	238.02972	148.5
[M]+	217.05450	145.2
[M]-	217.05560	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe