CID 2773849

261763-18-2

Structural Information

Molecular Formula

C₈H₅BrClF₃O

SMILES

C1=CC(=C(C=C1CBr)Cl)OC(F)(F)F

InChI

InChI=1S/C8H5BrClF3O/c9-4-5-1-2-7(6(10)3-5)14-8(11,12)13/h1-3H,4H2

InChIKey

YTXRMMJPEBWDPE-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 287.91644 Da
Monoisotopic Mass: 4.1
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]+	288.92372	149.2
[M+Na]+	310.90566	163.6
[M-H]-	286.90916	152.3
[M+NH4]+	305.95026	170.0
[M+K]+	326.87960	150.3
[M+H-H2O]+	270.91370	148.3
[M+HCOO]-	332.91464	162.9
[M+CH3COO]-	346.93029	194.1
[M+Na-2H]-	308.89111	155.7
[M]+	287.91589	167.3
[M]-	287.91699	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe