CID 493282

Chembl383803

Structural Information

Molecular Formula
C14H15N3O3
SMILES
CN1C(=O)COC2=C1C=C(C=C2)C(CN3C=CN=C3)O
InChI
InChI=1S/C14H15N3O3/c1-16-11-6-10(2-3-13(11)20-8-14(16)19)12(18)7-17-5-4-15-9-17/h2-6,9,12,18H,7-8H2,1H3
InChIKey
HLJVMSAWSSKSFC-UHFFFAOYSA-N
Compound name
6-(1-hydroxy-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

273.11133 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.11861 162.2
[M+Na]+ 296.10055 170.2
[M-H]- 272.10405 165.2
[M+NH4]+ 291.14515 174.9
[M+K]+ 312.07449 167.3
[M+H-H2O]+ 256.10859 153.2
[M+HCOO]- 318.10953 177.5
[M+CH3COO]- 332.12518 172.9
[M+Na-2H]- 294.08600 165.1
[M]+ 273.11078 162.3
[M]- 273.11188 162.3
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.