CID 2730286

Chembl2011947

Structural Information

Molecular Formula
C15H12ClN5O
SMILES
C1=CC(=CC=C1NC2=NC=NC(=N2)N)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H12ClN5O/c16-10-1-5-12(6-2-10)22-13-7-3-11(4-8-13)20-15-19-9-18-14(17)21-15/h1-9H,(H3,17,18,19,20,21)
InChIKey
JSPXITPXMRLRIW-UHFFFAOYSA-N
Compound name
2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

313.07303 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.080306 169.6
[M+Na]+ 336.062248 178.7
[M-H]- 312.065754 175.0
[M+NH4]+ 331.106853 179.6
[M+K]+ 352.036188 171.6
[M+H-H2O]+ 296.070290 158.5
[M+HCOO]- 358.071231 187.7
[M+CH3COO]- 372.086881 180.0
[M+Na-2H]- 334.047696 177.3
[M]+ 313.07248142 170.2
[M]- 313.07357858 170.2
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