CID 15955643

Chembl200522

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CCCCC1C(=O)N(C2=C(O1)C=CC(=C2)C(CN3C=CN=C3)O)C
InChI
InChI=1S/C18H23N3O3/c1-3-4-5-17-18(23)20(2)14-10-13(6-7-16(14)24-17)15(22)11-21-9-8-19-12-21/h6-10,12,15,17,22H,3-5,11H2,1-2H3
InChIKey
INBAERDBJQHCOV-UHFFFAOYSA-N
Compound name
2-butyl-6-(1-hydroxy-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

329.17395 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18123 180.9
[M+Na]+ 352.16317 188.0
[M-H]- 328.16667 183.6
[M+NH4]+ 347.20777 191.6
[M+K]+ 368.13711 184.2
[M+H-H2O]+ 312.17121 171.5
[M+HCOO]- 374.17215 194.8
[M+CH3COO]- 388.18780 208.9
[M+Na-2H]- 350.14862 181.0
[M]+ 329.17340 182.8
[M]- 329.17450 182.8
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.