CID 486423

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

Structural Information

Molecular Formula
C17H10Cl3N5
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)Cl)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H10Cl3N5/c18-13-2-1-3-14(19)12(13)8-15-23-16(20)25-17(24-15)22-11-6-4-10(9-21)5-7-11/h1-7H,8H2,(H,22,23,24,25)
InChIKey
SSVDZLLSXWBDQB-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

389.00018 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00746 185.4
[M+Na]+ 411.98940 197.6
[M-H]- 387.99290 186.5
[M+NH4]+ 407.03400 192.5
[M+K]+ 427.96334 187.6
[M+H-H2O]+ 371.99744 168.7
[M+HCOO]- 433.99838 188.7
[M+CH3COO]- 448.01403 192.3
[M+Na-2H]- 409.97485 187.5
[M]+ 388.99963 183.0
[M]- 389.00073 183.0
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