CID 6233

1,4-bis(trichloromethyl)benzene

Structural Information

Molecular Formula
C8H4Cl6
SMILES
C1=CC(=CC=C1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
InChIKey
OTEKOJQFKOIXMU-UHFFFAOYSA-N
Compound name
1,4-bis(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

64
References

6540
Patents

309.84442 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.85170 178.0
[M+Na]+ 332.83364 190.5
[M+NH4]+ 327.87824 185.2
[M+K]+ 348.80758 181.9
[M-H]- 308.83714 177.5
[M+Na-2H]- 330.81909 182.4
[M]+ 309.84387 181.2
[M]- 309.84497 181.2
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