CID 486436

Chembl70528

Structural Information

Molecular Formula
C17H13Cl2N7
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NN)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H13Cl2N7/c18-13-2-1-3-14(19)12(13)8-15-23-16(25-17(24-15)26-21)22-11-6-4-10(9-20)5-7-11/h1-7H,8,21H2,(H2,22,23,24,25,26)
InChIKey
HCLWNBXQBZPYLB-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-hydrazinyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

385.06094 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06822 191.0
[M+Na]+ 408.05016 201.5
[M-H]- 384.05366 192.8
[M+NH4]+ 403.09476 197.2
[M+K]+ 424.02410 192.2
[M+H-H2O]+ 368.05820 173.8
[M+HCOO]- 430.05914 200.4
[M+CH3COO]- 444.07479 197.4
[M+Na-2H]- 406.03561 194.0
[M]+ 385.06039 186.4
[M]- 385.06149 186.4
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