CID 11601905

Chembl202707

Structural Information

Molecular Formula
C16H18ClN3O
SMILES
CC1=NC(=NC=C1)NC2=CC(=C(C=C2)Cl)OCC=C(C)C
InChI
InChI=1S/C16H18ClN3O/c1-11(2)7-9-21-15-10-13(4-5-14(15)17)20-16-18-8-6-12(3)19-16/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKey
VZOYNRPXSBLBAR-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

303.11383 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12111 170.8
[M+Na]+ 326.10305 179.3
[M-H]- 302.10655 174.7
[M+NH4]+ 321.14765 184.0
[M+K]+ 342.07699 173.1
[M+H-H2O]+ 286.11109 161.9
[M+HCOO]- 348.11203 187.6
[M+CH3COO]- 362.12768 206.7
[M+Na-2H]- 324.08850 174.5
[M]+ 303.11328 174.2
[M]- 303.11438 174.2
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

patents stripe