CID 2757937

22902-87-0

Structural Information

Molecular Formula

C₈H₅Cl₂F₃

SMILES

C1=CC(=C(C=C1C(F)(F)F)CCl)Cl

InChI

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

InChIKey

HIWZQKSEJHGZAZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
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]+	228.979326	136.6
[M+Na]+	250.961268	148.1
[M-H]-	226.964774	136.3
[M+NH4]+	246.005873	156.5
[M+K]+	266.935208	142.0
[M+H-H2O]+	210.969310	130.8
[M+HCOO]-	272.970251	147.2
[M+CH3COO]-	286.985901	187.2
[M+Na-2H]-	248.946716	141.8
[M]+	227.97150142	136.0
[M]-	227.97259858	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe