CID 197266

Benadrostin

Structural Information

Molecular Formula
C8H5NO4
SMILES
C1=CC2=C(C(=C1)O)OC(=O)NC2=O
InChI
InChI=1S/C8H5NO4/c10-5-3-1-2-4-6(5)13-8(12)9-7(4)11/h1-3,10H,(H,9,11,12)
InChIKey
BQIRLGRTNUTGAT-UHFFFAOYSA-N
Compound name
8-hydroxy-1,3-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

51
Patents

179.02185 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02913 129.4
[M+Na]+ 202.01107 141.2
[M-H]- 178.01457 132.0
[M+NH4]+ 197.05567 147.1
[M+K]+ 217.98501 138.7
[M+H-H2O]+ 162.01911 123.5
[M+HCOO]- 224.02005 150.2
[M+CH3COO]- 238.03570 173.8
[M+Na-2H]- 199.99652 139.3
[M]+ 179.02130 130.9
[M]- 179.02240 130.9
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

patents stripe