CID 592398

Bis(4-nitrophenoxy)methane

Structural Information

Molecular Formula
C13H10N2O6
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O6/c16-14(17)10-1-5-12(6-2-10)20-9-21-13-7-3-11(4-8-13)15(18)19/h1-8H,9H2
InChIKey
SKMIDTLZYXSDBU-UHFFFAOYSA-N
Compound name
1-nitro-4-[(4-nitrophenoxy)methoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

290.0539 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06118 163.8
[M+Na]+ 313.04312 168.4
[M-H]- 289.04662 170.3
[M+NH4]+ 308.08772 176.3
[M+K]+ 329.01706 158.6
[M+H-H2O]+ 273.05116 164.1
[M+HCOO]- 335.05210 189.6
[M+CH3COO]- 349.06775 189.6
[M+Na-2H]- 311.02857 172.7
[M]+ 290.05335 163.0
[M]- 290.05445 163.0
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