CID 56184

6-acetyl-2,3-dihydro-alpha-methyl-3-oxo-4h-1,4-benzoxazine-4-acetic acid

Structural Information

Molecular Formula
C13H13NO5
SMILES
CC(C(=O)O)N1C(=O)COC2=C1C=C(C=C2)C(=O)C
InChI
InChI=1S/C13H13NO5/c1-7(13(17)18)14-10-5-9(8(2)15)3-4-11(10)19-6-12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKey
GCDTUDIFXGRFCU-UHFFFAOYSA-N
Compound name
2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07938 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08666 154.8
[M+Na]+ 286.06860 162.0
[M-H]- 262.07210 157.3
[M+NH4]+ 281.11320 169.0
[M+K]+ 302.04254 161.3
[M+H-H2O]+ 246.07664 148.1
[M+HCOO]- 308.07758 169.9
[M+CH3COO]- 322.09323 196.3
[M+Na-2H]- 284.05405 157.3
[M]+ 263.07883 155.9
[M]- 263.07993 155.9
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.