CID 16076203

Chembl239994

Structural Information

Molecular Formula
C16H19ClN4O
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC3=C(C=C2)OCCN3)Cl
InChI
InChI=1S/C16H19ClN4O/c1-3-12-15(17)16(20-9-19-12)21-10(2)11-4-5-14-13(8-11)18-6-7-22-14/h4-5,8-10,18H,3,6-7H2,1-2H3,(H,19,20,21)
InChIKey
KKYXKYNEPBLHCG-UHFFFAOYSA-N
Compound name
5-chloro-N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-6-ethylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.12473 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13201 175.5
[M+Na]+ 341.11395 182.6
[M-H]- 317.11745 177.5
[M+NH4]+ 336.15855 185.2
[M+K]+ 357.08789 176.8
[M+H-H2O]+ 301.12199 165.4
[M+HCOO]- 363.12293 185.0
[M+CH3COO]- 377.13858 184.2
[M+Na-2H]- 339.09940 180.3
[M]+ 318.12418 174.8
[M]- 318.12528 174.8
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.