CID 16076204

Chembl239995

Structural Information

Molecular Formula
C18H21ClN4O2
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC3=C(C=C2)OCCN3C(=O)C)Cl
InChI
InChI=1S/C18H21ClN4O2/c1-4-14-17(19)18(21-10-20-14)22-11(2)13-5-6-16-15(9-13)23(12(3)24)7-8-25-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,21,22)
InChIKey
QZQKFMWKYPVQDT-UHFFFAOYSA-N
Compound name
1-[6-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1353 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14258 187.1
[M+Na]+ 383.12452 194.5
[M-H]- 359.12802 190.7
[M+NH4]+ 378.16912 195.9
[M+K]+ 399.09846 189.7
[M+H-H2O]+ 343.13256 176.7
[M+HCOO]- 405.13350 196.8
[M+CH3COO]- 419.14915 218.3
[M+Na-2H]- 381.10997 189.5
[M]+ 360.13475 189.4
[M]- 360.13585 189.4
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.