CID 493283

6-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-yl-ethyl]-4-methyl-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C21H20ClN3O3
SMILES
CN1C(=O)COC2=C1C=C(C=C2)C(CN3C=CN=C3)OCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H20ClN3O3/c1-24-18-10-16(4-7-19(18)28-13-21(24)26)20(11-25-9-8-23-14-25)27-12-15-2-5-17(22)6-3-15/h2-10,14,20H,11-13H2,1H3
InChIKey
NKFKXBQVAFORBJ-UHFFFAOYSA-N
Compound name
6-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

397.11932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12660 194.5
[M+Na]+ 420.10854 202.4
[M-H]- 396.11204 201.3
[M+NH4]+ 415.15314 203.1
[M+K]+ 436.08248 197.0
[M+H-H2O]+ 380.11658 183.2
[M+HCOO]- 442.11752 205.2
[M+CH3COO]- 456.13317 203.3
[M+Na-2H]- 418.09399 194.8
[M]+ 397.11877 198.5
[M]- 397.11987 198.5
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.