CID 21463657

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

Structural Information

Molecular Formula
C8H5Cl2F3
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)CCl
InChI
InChI=1S/C8H5Cl2F3/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2
InChIKey
SMFUEEBHKGCPIN-UHFFFAOYSA-N
Compound name
2-chloro-1-(chloromethyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

227.97205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe