CID 505489

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

Structural Information

Molecular Formula
C19H18BrN7
SMILES
CC1=CC(=C(C(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)Br)C
InChI
InChI=1S/C19H18BrN7/c1-10-8-11(2)16(12(3)15(10)20)24-19-26-17(22)25-18(27-19)23-14-6-4-13(9-21)5-7-14/h4-8H,1-3H3,(H4,22,23,24,25,26,27)
InChIKey
LZJRRMNHHPKWIU-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(3-bromo-2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.08072 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08800 190.6
[M+Na]+ 446.06994 202.5
[M-H]- 422.07344 194.8
[M+NH4]+ 441.11454 198.1
[M+K]+ 462.04388 187.6
[M+H-H2O]+ 406.07798 178.0
[M+HCOO]- 468.07892 207.8
[M+CH3COO]- 482.09457 198.9
[M+Na-2H]- 444.05539 193.5
[M]+ 423.08017 200.5
[M]- 423.08127 200.5
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.