CID 699502

5-iodo-6-nitro-1,3-benzodioxole

Structural Information

Molecular Formula
C7H4INO4
SMILES
C1OC2=C(O1)C=C(C(=C2)[N+](=O)[O-])I
InChI
InChI=1S/C7H4INO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
InChIKey
IHRDPDCTXSIYFC-UHFFFAOYSA-N
Compound name
5-iodo-6-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

292.91852 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.92580 147.7
[M+Na]+ 315.90774 149.2
[M-H]- 291.91124 146.9
[M+NH4]+ 310.95234 161.9
[M+K]+ 331.88168 151.8
[M+H-H2O]+ 275.91578 143.4
[M+HCOO]- 337.91672 166.1
[M+CH3COO]- 351.93237 182.9
[M+Na-2H]- 313.89319 145.3
[M]+ 292.91797 145.9
[M]- 292.91907 145.9
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