CID 15956129

Chembl201363

Structural Information

Molecular Formula
C17H20ClN3O2
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)COC)Cl)C
InChI
InChI=1S/C17H20ClN3O2/c1-12(2)7-9-23-16-10-13(4-5-15(16)18)20-17-19-8-6-14(21-17)11-22-3/h4-8,10H,9,11H2,1-3H3,(H,19,20,21)
InChIKey
HQSPEMUBMRLPGB-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.1244 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13168 178.0
[M+Na]+ 356.11362 185.8
[M-H]- 332.11712 181.8
[M+NH4]+ 351.15822 189.8
[M+K]+ 372.08756 180.1
[M+H-H2O]+ 316.12166 168.6
[M+HCOO]- 378.12260 194.7
[M+CH3COO]- 392.13825 211.7
[M+Na-2H]- 354.09907 181.2
[M]+ 333.12385 183.2
[M]- 333.12495 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.