CID 4658505

Benzene, 1,1'-(1,3,5-hexatriene-1,6-diyl)bis[4-nitro-

Structural Information

Molecular Formula
C18H14N2O4
SMILES
C1=CC(=CC=C1C=CC=CC=CC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H14N2O4/c21-19(22)17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(14-10-16)20(23)24/h1-14H
InChIKey
OYPMHQIMQGZDHK-UHFFFAOYSA-N
Compound name
1-nitro-4-[6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

322.09537 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10265 179.9
[M+Na]+ 345.08459 184.0
[M-H]- 321.08809 185.7
[M+NH4]+ 340.12919 191.4
[M+K]+ 361.05853 170.1
[M+H-H2O]+ 305.09263 180.0
[M+HCOO]- 367.09357 204.3
[M+CH3COO]- 381.10922 195.1
[M+Na-2H]- 343.07004 185.5
[M]+ 322.09482 176.0
[M]- 322.09592 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe