CID 505531

4-[(4-{[2,6-dibromo-4-(methylethyl)phenyl]amino}-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl)amino]benzenecarbonitrile

Structural Information

Molecular Formula
C26H20Br2N8
SMILES
CC(C)C1=CC(=C(C(=C1)Br)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NC4=CC=C(C=C4)C#N)Br
InChI
InChI=1S/C26H20Br2N8/c1-15(2)18-11-21(27)23(22(28)12-18)33-26-35-24(31-19-7-3-16(13-29)4-8-19)34-25(36-26)32-20-9-5-17(14-30)6-10-20/h3-12,15H,1-2H3,(H3,31,32,33,34,35,36)
InChIKey
WWDNPCIJAWQLMW-UHFFFAOYSA-N
Compound name
4-[[4-(4-cyanoanilino)-6-(2,6-dibromo-4-propan-2-ylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.01776 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.02504 189.7
[M+Na]+ 625.00698 197.3
[M-H]- 601.01048 189.6
[M+NH4]+ 620.05158 191.2
[M+K]+ 640.98092 181.9
[M+H-H2O]+ 585.01502 181.0
[M+HCOO]- 647.01596 199.9
[M+CH3COO]- 661.03161 192.4
[M+Na-2H]- 622.99243 189.5
[M]+ 602.01721 202.3
[M]- 602.01831 202.3
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.