CID 16074539

Chembl218022

Structural Information

Molecular Formula
C14H14Cl2N4O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=NC=N2)Cl)Cl)C
InChI
InChI=1S/C14H14Cl2N4O/c1-9(2)5-6-21-12-7-10(3-4-11(12)15)19-14-18-8-17-13(16)20-14/h3-5,7-8H,6H2,1-2H3,(H,17,18,19,20)
InChIKey
XZQHKFNGXFPDDK-UHFFFAOYSA-N
Compound name
4-chloro-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-1,3,5-triazin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.05447 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06175 170.5
[M+Na]+ 347.04369 179.9
[M-H]- 323.04719 172.4
[M+NH4]+ 342.08829 181.8
[M+K]+ 363.01763 173.0
[M+H-H2O]+ 307.05173 161.3
[M+HCOO]- 369.05267 181.3
[M+CH3COO]- 383.06832 207.8
[M+Na-2H]- 345.02914 174.6
[M]+ 324.05392 174.6
[M]- 324.05502 174.6
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.