CID 53419644

Methyl 4,5-diamino-2-fluorobenzoate

Structural Information

Molecular Formula

C₈H₉FN₂O₂

SMILES

COC(=O)C1=CC(=C(C=C1F)N)N

InChI

InChI=1S/C8H9FN2O2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,10-11H2,1H3

InChIKey

FADJCISTXVQLMQ-UHFFFAOYSA-N

Compound name

methyl 4,5-diamino-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 184.0648 Da
Monoisotopic Mass: 0.5
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]+	185.07208	136.5
[M+Na]+	207.05402	146.3
[M+NH4]+	202.09862	143.1
[M+K]+	223.02796	142.2
[M-H]-	183.05752	137.1
[M+Na-2H]-	205.03947	141.0
[M]+	184.06425	137.6
[M]-	184.06535	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe