CID 30876

21964-98-7

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1C2=C(CON1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c11-10(12)8-2-1-6-4-9-13-5-7(6)3-8/h1-3,9H,4-5H2
InChIKey
ZOZABKCYUYXXRS-UHFFFAOYSA-N
Compound name
7-nitro-3,4-dihydro-1H-2,3-benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0535 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 132.2
[M+Na]+ 203.042718 138.5
[M-H]- 179.046224 134.5
[M+NH4]+ 198.087323 148.9
[M+K]+ 219.016658 133.2
[M+H-H2O]+ 163.050760 130.2
[M+HCOO]- 225.051701 151.8
[M+CH3COO]- 239.067351 171.0
[M+Na-2H]- 201.028166 143.2
[M]+ 180.05295142 127.7
[M]- 180.05404858 127.7
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.