CID 12471

2,4,6-trichloroaniline

Structural Information

Molecular Formula
C6H4Cl3N
SMILES
C1=C(C=C(C(=C1Cl)N)Cl)Cl
InChI
InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
InChIKey
NATVSFWWYVJTAZ-UHFFFAOYSA-N
Compound name
2,4,6-trichloroaniline
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

12
References

1791
Patents

194.94093 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.948206 133.9
[M+Na]+ 217.930148 145.4
[M-H]- 193.933654 136.0
[M+NH4]+ 212.974753 154.6
[M+K]+ 233.904088 139.4
[M+H-H2O]+ 177.938190 131.6
[M+HCOO]- 239.939131 144.5
[M+CH3COO]- 253.954781 184.2
[M+Na-2H]- 215.915596 138.3
[M]+ 194.94038142 135.0
[M]- 194.94147858 135.0
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