CID 16074553

Chembl221606

Structural Information

Molecular Formula
C16H19ClN4O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)NC)Cl)C
InChI
InChI=1S/C16H19ClN4O/c1-11(2)7-9-22-14-10-12(4-5-13(14)17)20-16-19-8-6-15(18-3)21-16/h4-8,10H,9H2,1-3H3,(H2,18,19,20,21)
InChIKey
WOQDRYNCAAAYLS-UHFFFAOYSA-N
Compound name
2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-N-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.12473 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13201 175.2
[M+Na]+ 341.11395 182.7
[M-H]- 317.11745 179.1
[M+NH4]+ 336.15855 187.3
[M+K]+ 357.08789 176.6
[M+H-H2O]+ 301.12199 165.9
[M+HCOO]- 363.12293 193.0
[M+CH3COO]- 377.13858 211.8
[M+Na-2H]- 339.09940 179.3
[M]+ 318.12418 177.9
[M]- 318.12528 177.9
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.