CID 63021944

Methyl 3-amino-2-chloro-4,5-difluorobenzoate

Structural Information

Molecular Formula

C₈H₆ClF₂NO₂

SMILES

COC(=O)C1=CC(=C(C(=C1Cl)N)F)F

InChI

InChI=1S/C8H6ClF2NO2/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h2H,12H2,1H3

InChIKey

WWBIAFFDTFFTBB-UHFFFAOYSA-N

Compound name

methyl 3-amino-2-chloro-4,5-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.00551 Da
Monoisotopic Mass: 1.9
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]+	222.012786	138.4
[M+Na]+	243.994728	150.0
[M-H]-	219.998234	140.1
[M+NH4]+	239.039333	158.0
[M+K]+	259.968668	146.1
[M+H-H2O]+	204.002770	132.4
[M+HCOO]-	266.003711	156.7
[M+CH3COO]-	280.019361	189.8
[M+Na-2H]-	241.980176	140.8
[M]+	221.00496142	139.0
[M]-	221.00605858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.