CID 505511

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

Structural Information

Molecular Formula
C19H16Cl2N6O
SMILES
CC1=C(C(=C(C(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl)C)Cl)C
InChI
InChI=1S/C19H16Cl2N6O/c1-9-10(2)16(15(21)11(3)14(9)20)28-19-26-17(23)25-18(27-19)24-13-6-4-12(8-22)5-7-13/h4-7H,1-3H3,(H3,23,24,25,26,27)
InChIKey
KMTJNSFGWHBVNL-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4-dichloro-3,5,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.07626 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08354 199.0
[M+Na]+ 437.06548 211.6
[M-H]- 413.06898 201.9
[M+NH4]+ 432.11008 205.2
[M+K]+ 453.03942 203.0
[M+H-H2O]+ 397.07352 182.2
[M+HCOO]- 459.07446 207.1
[M+CH3COO]- 473.09011 206.0
[M+Na-2H]- 435.05093 198.6
[M]+ 414.07571 197.8
[M]- 414.07681 197.8
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.