CID 486362

Chembl307297

Structural Information

Molecular Formula
C17H12Cl2N6
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl
InChI
InChI=1S/C17H12Cl2N6/c18-13-2-1-3-14(19)12(13)8-15-23-16(21)25-17(24-15)22-11-6-4-10(9-20)5-7-11/h1-7H,8H2,(H3,21,22,23,24,25)
InChIKey
BYARTTHGWGIRGS-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

53
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

literature stripe

Patent stripe

patents stripe