CID 84770239

2460755-81-9

Structural Information

Molecular Formula

C₈H₇F₂NO₂

SMILES

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

InChI

InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,11H2,1H3

InChIKey

VTIHWTFSMWQBRK-UHFFFAOYSA-N

Compound name

methyl 3-amino-2,4-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 187.04448 Da
Monoisotopic Mass: 1.2
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]+	188.05176	137.7
[M+Na]+	210.03370	148.0
[M+NH4]+	205.07830	144.0
[M+K]+	226.00764	143.2
[M-H]-	186.03720	136.7
[M+Na-2H]-	208.01915	142.1
[M]+	187.04393	138.5
[M]-	187.04503	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe