CID 486397

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

Structural Information

Molecular Formula
C17H14N6
SMILES
C1=CC=C(C=C1)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C17H14N6/c18-11-13-6-8-14(9-7-13)20-17-22-15(21-16(19)23-17)10-12-4-2-1-3-5-12/h1-9H,10H2,(H3,19,20,21,22,23)
InChIKey
NNKCLJJSZAUABQ-UHFFFAOYSA-N
Compound name
4-[(4-amino-6-benzyl-1,3,5-triazin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.128 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13528 173.5
[M+Na]+ 325.11722 182.4
[M-H]- 301.12072 175.9
[M+NH4]+ 320.16182 181.2
[M+K]+ 341.09116 174.6
[M+H-H2O]+ 285.12526 155.2
[M+HCOO]- 347.12620 190.8
[M+CH3COO]- 361.14185 181.2
[M+Na-2H]- 323.10267 179.0
[M]+ 302.12745 165.4
[M]- 302.12855 165.4
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.