CID 505503

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

Structural Information

Molecular Formula
C18H12Cl2N6O2
SMILES
CC(=O)C1=C(C(=CC(=C1)Cl)Cl)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H12Cl2N6O2/c1-9(27)13-6-11(19)7-14(20)15(13)28-18-25-16(22)24-17(26-18)23-12-4-2-10(8-21)3-5-12/h2-7H,1H3,(H3,22,23,24,25,26)
InChIKey
GOPQQTZNRJGXGF-UHFFFAOYSA-N
Compound name
4-[[4-(2-acetyl-4,6-dichlorophenoxy)-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0399 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04718 195.3
[M+Na]+ 437.02912 206.5
[M-H]- 413.03262 197.8
[M+NH4]+ 432.07372 200.7
[M+K]+ 453.00306 198.4
[M+H-H2O]+ 397.03716 178.3
[M+HCOO]- 459.03810 203.3
[M+CH3COO]- 473.05375 201.9
[M+Na-2H]- 435.01457 196.0
[M]+ 414.03935 193.2
[M]- 414.04045 193.2
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.