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

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.