CID 486398

Chembl71750

Structural Information

Molecular Formula
C17H13ClN6
SMILES
C1=CC=C(C(=C1)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl
InChI
InChI=1S/C17H13ClN6/c18-14-4-2-1-3-12(14)9-15-22-16(20)24-17(23-15)21-13-7-5-11(10-19)6-8-13/h1-8H,9H2,(H3,20,21,22,23,24)
InChIKey
ZXMDGTSSUICZLH-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2-chlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.08902 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09630 180.7
[M+Na]+ 359.07824 191.2
[M-H]- 335.08174 183.2
[M+NH4]+ 354.12284 188.3
[M+K]+ 375.05218 182.1
[M+H-H2O]+ 319.08628 163.0
[M+HCOO]- 381.08722 193.9
[M+CH3COO]- 395.10287 188.3
[M+Na-2H]- 357.06369 184.9
[M]+ 336.08847 175.0
[M]- 336.08957 175.0
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

No patent data available for this compound.