CID 16074562

Chembl217972

Structural Information

Molecular Formula
C15H16ClN3O2
SMILES
C/C=C/COC1=C(C=CC(=C1)NC2=NC=CC(=N2)OC)Cl
InChI
InChI=1S/C15H16ClN3O2/c1-3-4-9-21-13-10-11(5-6-12(13)16)18-15-17-8-7-14(19-15)20-2/h3-8,10H,9H2,1-2H3,(H,17,18,19)/b4-3+
InChIKey
XHLMZCHYCBSPNG-ONEGZZNKSA-N
Compound name
N-[3-[(E)-but-2-enoxy]-4-chlorophenyl]-4-methoxypyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.0931 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10038 169.1
[M+Na]+ 328.08232 178.1
[M-H]- 304.08582 173.1
[M+NH4]+ 323.12692 182.1
[M+K]+ 344.05626 172.3
[M+H-H2O]+ 288.09036 160.0
[M+HCOO]- 350.09130 187.4
[M+CH3COO]- 364.10695 205.0
[M+Na-2H]- 326.06777 174.5
[M]+ 305.09255 174.1
[M]- 305.09365 174.1
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.