CID 12469

3,4,5-trichloroaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

883
Patents

194.94093 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.94821 133.9
[M+Na]+ 217.93015 145.4
[M-H]- 193.93365 136.0
[M+NH4]+ 212.97475 154.6
[M+K]+ 233.90409 139.4
[M+H-H2O]+ 177.93819 131.6
[M+HCOO]- 239.93913 144.5
[M+CH3COO]- 253.95478 184.2
[M+Na-2H]- 215.91560 138.3
[M]+ 194.94038 135.0
[M]- 194.94148 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