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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.