CID 16074555

Chembl217892

Structural Information

Molecular Formula
C17H20ClN3O
SMILES
CCC1=NC(=NC=C1)NC2=CC(=C(C=C2)Cl)OCC=C(C)C
InChI
InChI=1S/C17H20ClN3O/c1-4-13-7-9-19-17(20-13)21-14-5-6-15(18)16(11-14)22-10-8-12(2)3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
InChIKey
LJZSSUHBMUFXDS-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-ethylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.1295 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13678 175.4
[M+Na]+ 340.11872 183.3
[M-H]- 316.12222 179.1
[M+NH4]+ 335.16332 187.9
[M+K]+ 356.09266 176.9
[M+H-H2O]+ 300.12676 166.2
[M+HCOO]- 362.12770 191.8
[M+CH3COO]- 376.14335 209.7
[M+Na-2H]- 338.10417 178.5
[M]+ 317.12895 179.1
[M]- 317.13005 179.1
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.