CID 13434

1,3-bis(trichloromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

247
Patents

309.84442 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.85170 167.0
[M+Na]+ 332.83364 174.2
[M-H]- 308.83714 163.3
[M+NH4]+ 327.87824 180.2
[M+K]+ 348.80758 169.4
[M+H-H2O]+ 292.84168 164.2
[M+HCOO]- 354.84262 156.7
[M+CH3COO]- 368.85827 203.1
[M+Na-2H]- 330.81909 167.2
[M]+ 309.84387 163.0
[M]- 309.84497 163.0
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