CID 697838

41513-05-7

Structural Information

Molecular Formula

C₉H₇BrF₃NO

SMILES

CC(=O)NC1=CC(=C(C=C1)Br)C(F)(F)F

InChI

InChI=1S/C9H7BrF3NO/c1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3,(H,14,15)

InChIKey

AOHSBSXIGFIMNC-UHFFFAOYSA-N

Compound name

N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 75
Patents: 280.9663 Da
Monoisotopic Mass: 3.4
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]+	281.97358	152.9
[M+Na]+	303.95552	164.9
[M-H]-	279.95902	155.8
[M+NH4]+	299.00012	172.4
[M+K]+	319.92946	152.9
[M+H-H2O]+	263.96356	150.3
[M+HCOO]-	325.96450	170.6
[M+CH3COO]-	339.98015	197.2
[M+Na-2H]-	301.94097	158.0
[M]+	280.96575	167.2
[M]-	280.96685	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe