CID 486407

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

Structural Information

Molecular Formula
C19H19N7
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C19H19N7/c1-11-8-12(2)16(13(3)9-11)23-19-25-17(21)24-18(26-19)22-15-6-4-14(10-20)5-7-15/h4-9H,1-3H3,(H4,21,22,23,24,25,26)
InChIKey
UMLZEJREMDUKPX-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

63
Patents

345.1702 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17748 188.6
[M+Na]+ 368.15942 198.0
[M-H]- 344.16292 191.8
[M+NH4]+ 363.20402 195.2
[M+K]+ 384.13336 190.7
[M+H-H2O]+ 328.16746 170.4
[M+HCOO]- 390.16840 206.1
[M+CH3COO]- 404.18405 195.7
[M+Na-2H]- 366.14487 191.2
[M]+ 345.16965 181.6
[M]- 345.17075 181.6
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

patents stripe