CID 486399

Chembl72343

Structural Information

Molecular Formula
C17H12Cl2N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H12Cl2N6/c18-12-4-3-11(14(19)8-12)7-15-23-16(21)25-17(24-15)22-13-5-1-10(9-20)2-6-13/h1-6,8H,7H2,(H3,21,22,23,24,25)
InChIKey
ZZPINGHELAJMFX-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,4-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.05005 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.05733 186.8
[M+Na]+ 393.03927 198.3
[M-H]- 369.04277 188.8
[M+NH4]+ 388.08387 193.9
[M+K]+ 409.01321 188.6
[M+H-H2O]+ 353.04731 169.7
[M+HCOO]- 415.04825 195.3
[M+CH3COO]- 429.06390 193.9
[M+Na-2H]- 391.02472 189.4
[M]+ 370.04950 182.7
[M]- 370.05060 182.7
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.