CID 601654

21997-23-9

Structural Information

Molecular Formula
C8H5NO4
SMILES
C1C2=C(C=CC(=C2)[N+](=O)[O-])OC1=O
InChI
InChI=1S/C8H5NO4/c10-8-4-5-3-6(9(11)12)1-2-7(5)13-8/h1-3H,4H2
InChIKey
OFONKIRKKMJQLZ-UHFFFAOYSA-N
Compound name
5-nitro-3H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
Patents

179.02185 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.029126 131.4
[M+Na]+ 202.011068 140.1
[M-H]- 178.014574 137.2
[M+NH4]+ 197.055673 152.2
[M+K]+ 217.985008 135.6
[M+H-H2O]+ 162.019110 131.1
[M+HCOO]- 224.020051 156.2
[M+CH3COO]- 238.035701 172.8
[M+Na-2H]- 199.996516 140.8
[M]+ 179.02130142 131.4
[M]- 179.02239858 131.4
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