CID 505475

4-[[4-chloro-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C16H8Cl4N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)Cl)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C16H8Cl4N6/c17-9-5-11(18)13(12(19)6-9)23-16-25-14(20)24-15(26-16)22-10-3-1-8(7-21)2-4-10/h1-6H,(H2,22,23,24,25,26)
InChIKey
QCGJWMHQBQMTTG-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.95645 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.96373 192.0
[M+Na]+ 446.94567 203.8
[M-H]- 422.94917 191.8
[M+NH4]+ 441.99027 197.7
[M+K]+ 462.91961 194.8
[M+H-H2O]+ 406.95371 176.2
[M+HCOO]- 468.95465 191.4
[M+CH3COO]- 482.97030 197.5
[M+Na-2H]- 444.93112 192.9
[M]+ 423.95590 188.8
[M]- 423.95700 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.