CID 486450

Chembl72529

Structural Information

Molecular Formula
C17H12Br2N6
SMILES
CC1=CC(=C(C(=C1)Br)NC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)Br
InChI
InChI=1S/C17H12Br2N6/c1-10-6-13(18)15(14(19)7-10)24-17-22-9-21-16(25-17)23-12-4-2-11(8-20)3-5-12/h2-7,9H,1H3,(H2,21,22,23,24,25)
InChIKey
FLASTNKOHXAOAT-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

457.949 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.95628 164.4
[M+Na]+ 480.93822 175.0
[M-H]- 456.94172 167.9
[M+NH4]+ 475.98282 172.7
[M+K]+ 496.91216 157.4
[M+H-H2O]+ 440.94626 161.9
[M+HCOO]- 502.94720 179.5
[M+CH3COO]- 516.96285 173.5
[M+Na-2H]- 478.92367 170.5
[M]+ 457.94845 189.5
[M]- 457.94955 189.5
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

No patent data available for this compound.