CID 10515152

5-bromo-2,3-diaminobenzotrifluoride

Structural Information

Molecular Formula

C₇H₆BrF₃N₂

SMILES

C1=C(C=C(C(=C1C(F)(F)F)N)N)Br

InChI

InChI=1S/C7H6BrF3N2/c8-3-1-4(7(9,10)11)6(13)5(12)2-3/h1-2H,12-13H2

InChIKey

PVHRHJXBSIOEGL-UHFFFAOYSA-N

Compound name

5-bromo-3-(trifluoromethyl)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 253.96664 Da
Monoisotopic Mass: 2.1
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]+	254.97392	147.0
[M+Na]+	276.95586	159.6
[M-H]-	252.95936	149.3
[M+NH4]+	272.00046	166.9
[M+K]+	292.92980	146.7
[M+H-H2O]+	236.96390	144.0
[M+HCOO]-	298.96484	165.4
[M+CH3COO]-	312.98049	194.9
[M+Na-2H]-	274.94131	151.6
[M]+	253.96609	158.1
[M]-	253.96719	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe