CID 586107

1-nitro-4-[(4-nitrophenoxy)methyl]benzene

Structural Information

Molecular Formula
C13H10N2O5
SMILES
C1=CC(=CC=C1COC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8H,9H2
InChIKey
YTQLGLOLYGRYMQ-UHFFFAOYSA-N
Compound name
1-nitro-4-[(4-nitrophenoxy)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

274.05896 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.066236 160.8
[M+Na]+ 297.048178 165.8
[M-H]- 273.051684 167.3
[M+NH4]+ 292.092783 174.1
[M+K]+ 313.022118 155.4
[M+H-H2O]+ 257.056220 161.5
[M+HCOO]- 319.057161 186.6
[M+CH3COO]- 333.072811 187.6
[M+Na-2H]- 295.033626 169.5
[M]+ 274.05841142 158.8
[M]- 274.05950858 158.8
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