CID 54225

2h-1,4-benzoxazine-6-acetic acid, 2-oxo-3-phenyl-, methyl ester

Structural Information

Molecular Formula
C17H13NO4
SMILES
COC(=O)CC1=CC2=C(C=C1)OC(=O)C(=N2)C3=CC=CC=C3
InChI
InChI=1S/C17H13NO4/c1-21-15(19)10-11-7-8-14-13(9-11)18-16(17(20)22-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
HTQKRAKMGJDOPD-UHFFFAOYSA-N
Compound name
methyl 2-(2-oxo-3-phenyl-1,4-benzoxazin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.08447 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.091746 165.3
[M+Na]+ 318.073688 174.8
[M-H]- 294.077194 172.8
[M+NH4]+ 313.118293 178.8
[M+K]+ 334.047628 172.2
[M+H-H2O]+ 278.081730 156.1
[M+HCOO]- 340.082671 186.2
[M+CH3COO]- 354.098321 202.0
[M+Na-2H]- 316.059136 172.2
[M]+ 295.08392142 169.9
[M]- 295.08501858 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.