CID 505484

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

Structural Information

Molecular Formula
C16H11Cl2N7
SMILES
C1=CC(=C(C(=C1)Cl)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl
InChI
InChI=1S/C16H11Cl2N7/c17-11-2-1-3-12(18)13(11)22-16-24-14(20)23-15(25-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H4,20,21,22,23,24,25)
InChIKey
BJNACKPAMHMTCJ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.0453 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.05258 187.5
[M+Na]+ 394.03452 198.4
[M-H]- 370.03802 189.5
[M+NH4]+ 389.07912 194.2
[M+K]+ 410.00846 189.3
[M+H-H2O]+ 354.04256 170.5
[M+HCOO]- 416.04350 197.2
[M+CH3COO]- 430.05915 194.3
[M+Na-2H]- 392.01997 191.0
[M]+ 371.04475 182.6
[M]- 371.04585 182.6
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.