CID 43380209

Methyl 4-amino-3-(difluoromethoxy)benzoate

Structural Information

Molecular Formula

C₉H₉F₂NO₃

SMILES

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

InChI

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

InChIKey

QHNAKUPIZUEQKK-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-(difluoromethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 217.05505 Da
Monoisotopic Mass: 2.0
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