CID 11537036

Chembl372166

Structural Information

Molecular Formula
C16H18ClN3O2
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)OC)Cl)C
InChI
InChI=1S/C16H18ClN3O2/c1-11(2)7-9-22-14-10-12(4-5-13(14)17)19-16-18-8-6-15(20-16)21-3/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKey
YSXFNJJQZWNONP-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxypyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

319.10876 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11604 173.5
[M+Na]+ 342.09798 181.8
[M-H]- 318.10148 177.5
[M+NH4]+ 337.14258 185.9
[M+K]+ 358.07192 176.3
[M+H-H2O]+ 302.10602 164.4
[M+HCOO]- 364.10696 190.5
[M+CH3COO]- 378.12261 208.8
[M+Na-2H]- 340.08343 177.2
[M]+ 319.10821 178.3
[M]- 319.10931 178.3
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