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]+ 274.118606 162.2
[M+Na]+ 296.100548 170.2
[M-H]- 272.104054 165.2
[M+NH4]+ 291.145153 174.9
[M+K]+ 312.074488 167.3
[M+H-H2O]+ 256.108590 153.2
[M+HCOO]- 318.109531 177.5
[M+CH3COO]- 332.125181 172.9
[M+Na-2H]- 294.085996 165.1
[M]+ 273.11078142 162.3
[M]- 273.11187858 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.