CID 28495

Diboa

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
InChI
InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
InChIKey
COVOPZQGJGUPEY-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

45
References

91
Patents

181.0375 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 132.8
[M+Na]+ 204.026718 142.2
[M-H]- 180.030224 134.6
[M+NH4]+ 199.071323 150.2
[M+K]+ 220.000658 140.8
[M+H-H2O]+ 164.034760 126.9
[M+HCOO]- 226.035701 150.5
[M+CH3COO]- 240.051351 175.1
[M+Na-2H]- 202.012166 140.8
[M]+ 181.03695142 132.1
[M]- 181.03804858 132.1
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