CID 282089

4-nitro-isatoic anhydride

Structural Information

Molecular Formula
C8H4N2O5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)OC2=O
InChI
InChI=1S/C8H4N2O5/c11-7-5-2-1-4(10(13)14)3-6(5)9-8(12)15-7/h1-3H,(H,9,12)
InChIKey
KCNIWFFVWBXWAV-UHFFFAOYSA-N
Compound name
7-nitro-1H-3,1-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

208.01202 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.019296 134.2
[M+Na]+ 231.001238 144.5
[M-H]- 207.004744 138.0
[M+NH4]+ 226.045843 150.1
[M+K]+ 246.975178 138.6
[M+H-H2O]+ 191.009280 132.2
[M+HCOO]- 253.010221 157.2
[M+CH3COO]- 267.025871 175.3
[M+Na-2H]- 228.986686 146.0
[M]+ 208.01147142 134.6
[M]- 208.01256858 134.6
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