CID 22234987

75462-56-5

Structural Information

Molecular Formula

C₈H₅Cl₂F₃

SMILES

C1=CC(=C(C=C1CCl)Cl)C(F)(F)F

InChI

InChI=1S/C8H5Cl2F3/c9-4-5-1-2-6(7(10)3-5)8(11,12)13/h1-3H,4H2

InChIKey

YCWDJUYBLHBSSZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 227.97205 Da
Monoisotopic Mass: 3.8
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]+	228.97933	136.6
[M+Na]+	250.96127	148.1
[M-H]-	226.96477	136.3
[M+NH4]+	246.00587	156.5
[M+K]+	266.93521	142.0
[M+H-H2O]+	210.96931	130.8
[M+HCOO]-	272.97025	147.2
[M+CH3COO]-	286.98590	187.2
[M+Na-2H]-	248.94672	141.8
[M]+	227.97150	136.0
[M]-	227.97260	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe