CID 735785

113170-72-2

Structural Information

Molecular Formula

C₇H₆BrF₃N₂

SMILES

C1=C(C=C(C(=C1N)N)Br)C(F)(F)F

InChI

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

InChIKey

OVGAPUVMLZWQQF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 219
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	152.7
[M+Na]+	276.95586	153.0
[M+NH4]+	272.00046	155.3
[M+K]+	292.92980	153.5
[M-H]-	252.95936	149.9
[M+Na-2H]-	274.94131	153.4
[M]+	253.96609	150.6
[M]-	253.96719	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe