CID 101423

4,4''-dinitro-p-terphenyl

Structural Information

Molecular Formula
C18H12N2O4
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O4/c21-19(22)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)20(23)24/h1-12H
InChIKey
MHOAYDHUNGLDTB-UHFFFAOYSA-N
Compound name
1,4-bis(4-nitrophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

320.0797 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08698 174.9
[M+Na]+ 343.06892 179.2
[M-H]- 319.07242 184.1
[M+NH4]+ 338.11352 185.8
[M+K]+ 359.04286 166.8
[M+H-H2O]+ 303.07696 173.8
[M+HCOO]- 365.07790 199.7
[M+CH3COO]- 379.09355 197.6
[M+Na-2H]- 341.05437 182.4
[M]+ 320.07915 171.0
[M]- 320.08025 171.0
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