CID 16074554

Chembl218157

Structural Information

Molecular Formula
C17H20ClN3O2
SMILES
CCOC1=NC(=NC=C1)NC2=CC(=C(C=C2)Cl)OCC=C(C)C
InChI
InChI=1S/C17H20ClN3O2/c1-4-22-16-7-9-19-17(21-16)20-13-5-6-14(18)15(11-13)23-10-8-12(2)3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
InChIKey
CWVAFYMGRSGRNQ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-ethoxypyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1244 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.131676 178.0
[M+Na]+ 356.113618 185.8
[M-H]- 332.117124 181.8
[M+NH4]+ 351.158223 189.8
[M+K]+ 372.087558 180.1
[M+H-H2O]+ 316.121660 168.6
[M+HCOO]- 378.122601 194.7
[M+CH3COO]- 392.138251 211.7
[M+Na-2H]- 354.099066 181.2
[M]+ 333.12385142 183.2
[M]- 333.12494858 183.2
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

No patent data available for this compound.