CID 28168

2,2'-dinitrodibenzyl

Structural Information

Molecular Formula
C14H12N2O4
SMILES
C1=CC=C(C(=C1)CCC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2
InChIKey
YBOZRPPSBVIHGJ-UHFFFAOYSA-N
Compound name
1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

97
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 162.9
[M+Na]+ 295.06892 178.2
[M+NH4]+ 290.11352 170.8
[M+K]+ 311.04286 175.5
[M-H]- 271.07242 169.8
[M+Na-2H]- 293.05437 171.1
[M]+ 272.07915 166.9
[M]- 272.08025 166.9
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