CID 15955644

2-butyl-6-[1-(4-chloro-benzyloxy)-2-imidazol-1-yl-ethyl]-4-methyl-4h-benzo[1,4]oxazin-3-one

Structural Information

Molecular Formula
C25H28ClN3O3
SMILES
CCCCC1C(=O)N(C2=C(O1)C=CC(=C2)C(CN3C=CN=C3)OCC4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C25H28ClN3O3/c1-3-4-5-23-25(30)28(2)21-14-19(8-11-22(21)32-23)24(15-29-13-12-27-17-29)31-16-18-6-9-20(26)10-7-18/h6-14,17,23-24H,3-5,15-16H2,1-2H3
InChIKey
MUCQGNXLMFZOJK-UHFFFAOYSA-N
Compound name
2-butyl-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

1
References

0
Patents

453.18192 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.18920 213.2
[M+Na]+ 476.17114 220.1
[M-H]- 452.17464 219.6
[M+NH4]+ 471.21574 219.7
[M+K]+ 492.14508 213.9
[M+H-H2O]+ 436.17918 201.2
[M+HCOO]- 498.18012 222.4
[M+CH3COO]- 512.19577 220.5
[M+Na-2H]- 474.15659 210.6
[M]+ 453.18137 218.8
[M]- 453.18247 218.8
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.