CID 82874428

Methyl 3-amino-5-chloro-4-fluorobenzoate

Structural Information

Molecular Formula

C₈H₇ClFNO₂

SMILES

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

InChI

InChI=1S/C8H7ClFNO2/c1-13-8(12)4-2-5(9)7(10)6(11)3-4/h2-3H,11H2,1H3

InChIKey

CJMAXUWQSZBVPY-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-chloro-4-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 203.01494 Da
Monoisotopic Mass: 1.8
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]+	204.02222	136.6
[M+Na]+	226.00416	148.8
[M+NH4]+	221.04876	144.2
[M+K]+	241.97810	143.3
[M-H]-	202.00766	137.2
[M+Na-2H]-	223.98961	142.1
[M]+	203.01439	138.5
[M]-	203.01549	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe