CID 16074547

Chembl414870

Structural Information

Molecular Formula
C15H14ClN5O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=NC=N2)Cl)C#N)C
InChI
InChI=1S/C15H14ClN5O/c1-10(2)5-6-22-13-7-12(4-3-11(13)8-17)20-15-19-9-18-14(16)21-15/h3-5,7,9H,6H2,1-2H3,(H,18,19,20,21)
InChIKey
MDDNYHKNNGIEON-UHFFFAOYSA-N
Compound name
4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.08868 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09596 170.8
[M+Na]+ 338.07790 180.5
[M-H]- 314.08140 171.3
[M+NH4]+ 333.12250 180.0
[M+K]+ 354.05184 174.0
[M+H-H2O]+ 298.08594 154.1
[M+HCOO]- 360.08688 182.9
[M+CH3COO]- 374.10253 217.2
[M+Na-2H]- 336.06335 174.2
[M]+ 315.08813 167.9
[M]- 315.08923 167.9
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.