CID 505529

Schembl1181588

Structural Information

Molecular Formula
C20H21N7
SMILES
CC1=CC(=C(C(=C1)C)N(C)C2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C20H21N7/c1-12-9-13(2)17(14(3)10-12)27(4)20-25-18(22)24-19(26-20)23-16-7-5-15(11-21)6-8-16/h5-10H,1-4H3,(H3,22,23,24,25,26)
InChIKey
YZFONMVHHPTCCK-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(N,2,4,6-tetramethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

56
Patents

359.18585 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.19313 192.6
[M+Na]+ 382.17507 201.6
[M-H]- 358.17857 196.8
[M+NH4]+ 377.21967 199.1
[M+K]+ 398.14901 195.3
[M+H-H2O]+ 342.18311 173.9
[M+HCOO]- 404.18405 210.2
[M+CH3COO]- 418.19970 199.7
[M+Na-2H]- 380.16052 194.1
[M]+ 359.18530 186.9
[M]- 359.18640 186.9
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