CID 53418033

1214350-42-1

Structural Information

Molecular Formula

C₈H₅BrClF₃

SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)CCl

InChI

InChI=1S/C8H5BrClF3/c9-6-2-1-5(4-10)7(3-6)8(11,12)13/h1-3H,4H2

InChIKey

XVCNGLMYDHVHNO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 271.9215 Da
Monoisotopic Mass: 3.9
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]+	272.92878	146.4
[M+Na]+	294.91072	160.9
[M-H]-	270.91422	149.6
[M+NH4]+	289.95532	167.8
[M+K]+	310.88466	147.1
[M+H-H2O]+	254.91876	145.8
[M+HCOO]-	316.91970	159.9
[M+CH3COO]-	330.93535	192.4
[M+Na-2H]-	292.89617	152.9
[M]+	271.92095	163.1
[M]-	271.92205	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe