CID 83236350

2031260-70-3

Structural Information

Molecular Formula

C₈H₇BrClF₂N

SMILES

C1=CC(=C(C=C1Br)Cl)C(CN)(F)F

InChI

InChI=1S/C8H7BrClF2N/c9-5-1-2-6(7(10)3-5)8(11,12)4-13/h1-3H,4,13H2

InChIKey

VCDXIQRICAQKIU-UHFFFAOYSA-N

Compound name

2-(4-bromo-2-chlorophenyl)-2,2-difluoroethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 268.94186 Da
Monoisotopic Mass: 2.7
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]+	269.94914	148.3
[M+Na]+	291.93108	161.6
[M-H]-	267.93458	151.9
[M+NH4]+	286.97568	169.1
[M+K]+	307.90502	147.4
[M+H-H2O]+	251.93912	147.6
[M+HCOO]-	313.94006	162.9
[M+CH3COO]-	327.95571	194.1
[M+Na-2H]-	289.91653	154.4
[M]+	268.94131	164.4
[M]-	268.94241	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe