CID 136172

2-bromo-5-chlorobenzotrifluoride

Structural Information

Molecular Formula

C₇H₃BrClF₃

SMILES

C1=CC(=C(C=C1Cl)C(F)(F)F)Br

InChI

InChI=1S/C7H3BrClF3/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H

InChIKey

OSTIALFVJOFNPP-UHFFFAOYSA-N

Compound name

1-bromo-4-chloro-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 257.90588 Da
Monoisotopic Mass: 3.5
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]+	258.91316	141.6
[M+Na]+	280.89510	156.5
[M-H]-	256.89860	144.9
[M+NH4]+	275.93970	163.6
[M+K]+	296.86904	143.0
[M+H-H2O]+	240.90314	141.2
[M+HCOO]-	302.90408	155.4
[M+CH3COO]-	316.91973	189.6
[M+Na-2H]-	278.88055	148.7
[M]+	257.90533	158.0
[M]-	257.90643	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe