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]+ 228.025116 148.8
[M+Na]+ 250.007058 153.0
[M-H]- 226.010564 168.9
[M+NH4]+ 245.051663 173.5
[M+K]+ 265.980998 140.8
[M+H-H2O]+ 210.015100 155.0
[M+HCOO]- 272.016041 185.5
[M+CH3COO]- 286.031691 175.6
[M+Na-2H]- 247.992506 158.0
[M]+ 227.01729142 143.4
[M]- 227.01838858 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.