CID 52987952

Methyl 3,4-diamino-5-bromobenzoate

Structural Information

Molecular Formula

C₈H₉BrN₂O₂

SMILES

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

InChI

InChI=1S/C8H9BrN2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,10-11H2,1H3

InChIKey

FJUXWCBISHILFS-UHFFFAOYSA-N

Compound name

methyl 3,4-diamino-5-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 243.98474 Da
Monoisotopic Mass: 1.1
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]+	244.99202	144.0
[M+Na]+	266.97396	145.6
[M+NH4]+	262.01856	147.8
[M+K]+	282.94790	147.1
[M-H]-	242.97746	144.6
[M+Na-2H]-	264.95941	146.0
[M]+	243.98419	142.9
[M]-	243.98529	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe