CID 505510

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

Structural Information

Molecular Formula
C19H17ClN6O
SMILES
CC1=CC(=C(C(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)C)Cl
InChI
InChI=1S/C19H17ClN6O/c1-10-8-15(20)11(2)12(3)16(10)27-19-25-17(22)24-18(26-19)23-14-6-4-13(9-21)5-7-14/h4-8H,1-3H3,(H3,22,23,24,25,26)
InChIKey
JDBBUNAMBQCBPR-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-chloro-2,3,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.11523 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12251 193.6
[M+Na]+ 403.10445 205.2
[M-H]- 379.10795 196.9
[M+NH4]+ 398.14905 200.2
[M+K]+ 419.07839 197.1
[M+H-H2O]+ 363.11249 176.0
[M+HCOO]- 425.11343 206.3
[M+CH3COO]- 439.12908 201.0
[M+Na-2H]- 401.08990 194.6
[M]+ 380.11468 190.8
[M]- 380.11578 190.8
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.