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

literature stripe

Patent stripe

patents stripe