CID 66772112

1253188-93-0

Structural Information

Molecular Formula

C₈H₅BrF₃I

SMILES

C1=CC(=C(C=C1I)C(F)(F)F)CBr

InChI

InChI=1S/C8H5BrF3I/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4H2

InChIKey

JWVNZBYMFPHJMY-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-iodo-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 363.85715 Da
Monoisotopic Mass: 4.0
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]+	364.86443	153.6
[M+Na]+	386.84637	159.8
[M-H]-	362.84987	150.1
[M+NH4]+	381.89097	169.8
[M+K]+	402.82031	153.8
[M+H-H2O]+	346.85441	148.4
[M+HCOO]-	408.85535	166.5
[M+CH3COO]-	422.87100	199.1
[M+Na-2H]-	384.83182	148.6
[M]+	363.85660	165.2
[M]-	363.85770	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe