CID 75798

2620-44-2

Structural Information

Molecular Formula
C7H5NO4
SMILES
C1OC2=C(O1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey
SNWQAKNKGGOVMO-UHFFFAOYSA-N
Compound name
5-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

503
Patents

167.02185 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.029126 128.2
[M+Na]+ 190.011068 136.2
[M-H]- 166.014574 134.4
[M+NH4]+ 185.055673 147.9
[M+K]+ 205.985008 133.4
[M+H-H2O]+ 150.019110 127.9
[M+HCOO]- 212.020051 152.2
[M+CH3COO]- 226.035701 170.0
[M+Na-2H]- 187.996516 139.6
[M]+ 167.02130142 128.8
[M]- 167.02239858 128.8
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