CID 506585

4-amino-4-(4-amino-1,3,5-triazin-2-yl)-2-phenyl-2-[2-(1,3,5-triazin-2-yl)ethyl]butanenitrile

Structural Information

Molecular Formula
C18H19N9
SMILES
C1=CC=C(C=C1)C(CCC2=NC=NC=N2)(CC(C3=NC(=NC=N3)N)N)C#N
InChI
InChI=1S/C18H19N9/c19-9-18(13-4-2-1-3-5-13,7-6-15-23-10-22-11-24-15)8-14(20)16-25-12-26-17(21)27-16/h1-5,10-12,14H,6-8,20H2,(H2,21,25,26,27)
InChIKey
RNAZXUPJGRVCHA-UHFFFAOYSA-N
Compound name
4-amino-4-(4-amino-1,3,5-triazin-2-yl)-2-phenyl-2-[2-(1,3,5-triazin-2-yl)ethyl]butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.17633 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18361 184.7
[M+Na]+ 384.16555 190.2
[M-H]- 360.16905 181.8
[M+NH4]+ 379.21015 185.2
[M+K]+ 400.13949 183.1
[M+H-H2O]+ 344.17359 164.4
[M+HCOO]- 406.17453 194.5
[M+CH3COO]- 420.19018 188.7
[M+Na-2H]- 382.15100 190.6
[M]+ 361.17578 175.1
[M]- 361.17688 175.1
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.