CID 505490

Schembl1182283

Structural Information

Molecular Formula
C19H19N7
SMILES
CCC1=CC=CC(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C19H19N7/c1-3-14-6-4-5-12(2)16(14)23-19-25-17(21)24-18(26-19)22-15-9-7-13(11-20)8-10-15/h4-10H,3H2,1-2H3,(H4,21,22,23,24,25,26)
InChIKey
RPLPHDWCAQIUGI-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2-ethyl-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

345.1702 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17748 186.9
[M+Na]+ 368.15942 195.6
[M-H]- 344.16292 189.7
[M+NH4]+ 363.20402 193.2
[M+K]+ 384.13336 188.1
[M+H-H2O]+ 328.16746 168.5
[M+HCOO]- 390.16840 204.5
[M+CH3COO]- 404.18405 193.8
[M+Na-2H]- 366.14487 190.4
[M]+ 345.16965 179.6
[M]- 345.17075 179.6
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.