CID 135511170

Chembl74003

Structural Information

Molecular Formula
C17H11Cl2N5O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=O)N2)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H11Cl2N5O/c18-13-2-1-3-14(19)12(13)8-15-22-16(24-17(25)23-15)21-11-6-4-10(9-20)5-7-11/h1-7H,8H2,(H2,21,22,23,24,25)
InChIKey
XPTRGYGGPQDECG-UHFFFAOYSA-N
Compound name
4-[[2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

371.03406 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04134 184.7
[M+Na]+ 394.02328 196.8
[M-H]- 370.02678 186.2
[M+NH4]+ 389.06788 191.7
[M+K]+ 409.99722 186.6
[M+H-H2O]+ 354.03132 168.0
[M+HCOO]- 416.03226 192.0
[M+CH3COO]- 430.04791 192.0
[M+Na-2H]- 392.00873 187.5
[M]+ 371.03351 181.1
[M]- 371.03461 181.1
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.