CID 7568

4,4'-dinitrodiphenyl ether

Structural Information

Molecular Formula
C12H8N2O5
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey
MWAGUKZCDDRDCS-UHFFFAOYSA-N
Compound name
1-nitro-4-(4-nitrophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2562
Patents

260.04333 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.050606 155.9
[M+Na]+ 283.032548 161.3
[M-H]- 259.036054 162.6
[M+NH4]+ 278.077153 169.8
[M+K]+ 299.006488 151.1
[M+H-H2O]+ 243.040590 156.8
[M+HCOO]- 305.041531 182.0
[M+CH3COO]- 319.057181 184.6
[M+Na-2H]- 281.017996 165.1
[M]+ 260.04278142 153.6
[M]- 260.04387858 153.6
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