CID 6177872

1,6-bis(4-nitrophenyl)-1,3,5-hexatriene

Structural Information

Molecular Formula
C18H14N2O4
SMILES
C1=CC(=CC=C1/C=C/C=C/C=C/C2=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/b2-1+,5-3+,6-4+
InChIKey
OYPMHQIMQGZDHK-CRQXNEITSA-N
Compound name
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

322.09537 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.102646 179.9
[M+Na]+ 345.084588 184.0
[M-H]- 321.088094 185.7
[M+NH4]+ 340.129193 191.4
[M+K]+ 361.058528 170.1
[M+H-H2O]+ 305.092630 180.0
[M+HCOO]- 367.093571 204.3
[M+CH3COO]- 381.109221 195.1
[M+Na-2H]- 343.070036 185.5
[M]+ 322.09482142 176.0
[M]- 322.09591858 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

literature stripe

Patent stripe

patents stripe