CID 10693

Pentachloroaniline

Structural Information

Molecular Formula
C6H2Cl5N
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)N
InChI
InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
InChIKey
KHCZSJXTDDHLGJ-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentachloroaniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

41
References

440
Patents

262.86298 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.87026 150.4
[M+Na]+ 285.85220 161.4
[M-H]- 261.85570 148.9
[M+NH4]+ 280.89680 167.0
[M+K]+ 301.82614 155.6
[M+H-H2O]+ 245.86024 149.2
[M+HCOO]- 307.86118 149.3
[M+CH3COO]- 321.87683 199.1
[M+Na-2H]- 283.83765 149.9
[M]+ 262.86243 149.2
[M]- 262.86353 149.2
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