CID 56180

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

Structural Information

Molecular Formula
C12H11NO5
SMILES
CC(=O)C1=CC2=C(C=C1)OCC(=O)N2CC(=O)O
InChI
InChI=1S/C12H11NO5/c1-7(14)8-2-3-10-9(4-8)13(5-12(16)17)11(15)6-18-10/h2-4H,5-6H2,1H3,(H,16,17)
InChIKey
HGSUZDHHTKSDHN-UHFFFAOYSA-N
Compound name
2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

249.06372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.070996 150.5
[M+Na]+ 272.052938 158.4
[M-H]- 248.056444 153.1
[M+NH4]+ 267.097543 165.3
[M+K]+ 288.026878 157.4
[M+H-H2O]+ 232.060980 143.8
[M+HCOO]- 294.061921 166.9
[M+CH3COO]- 308.077571 192.3
[M+Na-2H]- 270.038386 154.6
[M]+ 249.06317142 151.8
[M]- 249.06426858 151.8
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

patents stripe