CID 16073803

4-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylamino]benzonitrile

Structural Information

Molecular Formula
C19H21N7
SMILES
CC1(N=C(N=C(N1C2=CC=CC(=C2)CNC3=CC=C(C=C3)C#N)N)N)C
InChI
InChI=1S/C19H21N7/c1-19(2)25-17(21)24-18(22)26(19)16-5-3-4-14(10-16)12-23-15-8-6-13(11-20)7-9-15/h3-10,23H,12H2,1-2H3,(H4,21,22,24,25)
InChIKey
ZBXBLPVYXUHITA-UHFFFAOYSA-N
Compound name
4-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylamino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.18585 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.19313 187.6
[M+Na]+ 370.17507 196.7
[M-H]- 346.17857 190.3
[M+NH4]+ 365.21967 195.6
[M+K]+ 386.14901 189.0
[M+H-H2O]+ 330.18311 169.9
[M+HCOO]- 392.18405 203.6
[M+CH3COO]- 406.19970 194.4
[M+Na-2H]- 368.16052 190.5
[M]+ 347.18530 178.7
[M]- 347.18640 178.7
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.