CID 69776

4,4'-dinitrobibenzyl

Structural Information

Molecular Formula
C14H12N2O4
SMILES
C1=CC(=CC=C1CCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2
InChIKey
BSNKHEKTRWNNAC-UHFFFAOYSA-N
Compound name
1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

123
Patents

272.0797 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08698 162.5
[M+Na]+ 295.06892 167.3
[M-H]- 271.07242 168.9
[M+NH4]+ 290.11352 176.0
[M+K]+ 311.04286 156.1
[M+H-H2O]+ 255.07696 163.3
[M+HCOO]- 317.07790 187.8
[M+CH3COO]- 331.09355 188.5
[M+Na-2H]- 293.05437 170.4
[M]+ 272.07915 159.6
[M]- 272.08025 159.6
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