CID 59447718

947503-02-8

Structural Information

Molecular Formula

C₈H₇BrF₃NO

SMILES

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

InChI

InChI=1S/C8H7BrF3NO/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-3H,4,13H2

InChIKey

WCBVBEQNZPEIDX-UHFFFAOYSA-N

Compound name

[4-bromo-2-(trifluoromethoxy)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 268.9663 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]+	269.97358	150.3
[M+Na]+	291.95552	162.5
[M-H]-	267.95902	152.7
[M+NH4]+	287.00012	170.1
[M+K]+	307.92946	150.5
[M+H-H2O]+	251.96356	147.7
[M+HCOO]-	313.96450	168.4
[M+CH3COO]-	327.98015	194.4
[M+Na-2H]-	289.94097	156.0
[M]+	268.96575	164.6
[M]-	268.96685	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe