CID 14119218

M-nitrophenyldinitro methane

Structural Information

Molecular Formula
C7H5N3O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O6/c11-8(12)6-3-1-2-5(4-6)7(9(13)14)10(15)16/h1-4,7H
InChIKey
AVJDDCDYGLWZOA-UHFFFAOYSA-N
Compound name
1-(dinitromethyl)-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.01784 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02512 148.8
[M+Na]+ 250.00706 153.0
[M-H]- 226.01056 168.9
[M+NH4]+ 245.05166 173.5
[M+K]+ 265.98100 140.8
[M+H-H2O]+ 210.01510 155.0
[M+HCOO]- 272.01604 185.5
[M+CH3COO]- 286.03169 175.6
[M+Na-2H]- 247.99251 158.0
[M]+ 227.01729 143.4
[M]- 227.01839 143.4
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

No patent data available for this compound.