CID 16494

1-chloro-2-(trichloromethyl)benzene

Structural Information

Molecular Formula
C7H4Cl4
SMILES
C1=CC=C(C(=C1)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
InChIKey
MFHPYLFZSCSNST-UHFFFAOYSA-N
Compound name
1-chloro-2-(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

401
Patents

227.90671 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.91399 141.9
[M+Na]+ 250.89593 151.8
[M-H]- 226.89943 142.3
[M+NH4]+ 245.94053 160.6
[M+K]+ 266.86987 145.9
[M+H-H2O]+ 210.90397 139.4
[M+HCOO]- 272.90491 144.4
[M+CH3COO]- 286.92056 187.2
[M+Na-2H]- 248.88138 146.7
[M]+ 227.90616 142.6
[M]- 227.90726 142.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe