CID 505474

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

Structural Information

Molecular Formula
C17H11Cl3N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)Cl)Cl)Cl
InChI
InChI=1S/C17H11Cl3N6/c1-9-6-11(18)7-13(19)14(9)23-17-25-15(20)24-16(26-17)22-12-4-2-10(8-21)3-5-12/h2-7H,1H3,(H2,22,23,24,25,26)
InChIKey
WOQKLHXIYOTMCU-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.01108 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.01836 191.5
[M+Na]+ 427.00030 203.5
[M-H]- 403.00380 192.9
[M+NH4]+ 422.04490 198.0
[M+K]+ 442.97424 194.1
[M+H-H2O]+ 387.00834 175.0
[M+HCOO]- 449.00928 195.7
[M+CH3COO]- 463.02493 198.0
[M+Na-2H]- 424.98575 193.3
[M]+ 404.01053 189.0
[M]- 404.01163 189.0
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.