CID 6024010

1,4-bis(4-nitrophenyl)-1,3-butadiene

Structural Information

Molecular Formula
C16H12N2O4
SMILES
C1=CC(=CC=C1/C=C/C=C/C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O4/c19-17(20)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21)22/h1-12H/b3-1+,4-2+
InChIKey
GBCBWIWWOJUPBF-ZPUQHVIOSA-N
Compound name
1-nitro-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

296.0797 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 170.9
[M+Na]+ 319.06892 175.5
[M-H]- 295.07242 177.0
[M+NH4]+ 314.11352 183.5
[M+K]+ 335.04286 162.7
[M+H-H2O]+ 279.07696 171.4
[M+HCOO]- 341.07790 195.9
[M+CH3COO]- 355.09355 190.9
[M+Na-2H]- 317.05437 177.7
[M]+ 296.07915 167.2
[M]- 296.08025 167.2
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