CID 586107

4-nitrobenzyl 4-nitrophenyl ether

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

2
Patents

274.05896 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06624 160.8
[M+Na]+ 297.04818 165.8
[M-H]- 273.05168 167.3
[M+NH4]+ 292.09278 174.1
[M+K]+ 313.02212 155.4
[M+H-H2O]+ 257.05622 161.5
[M+HCOO]- 319.05716 186.6
[M+CH3COO]- 333.07281 187.6
[M+Na-2H]- 295.03363 169.5
[M]+ 274.05841 158.8
[M]- 274.05951 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.