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

55
Patents

227.97205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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