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

5
Patents

296.0797 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.086976 170.9
[M+Na]+ 319.068918 175.5
[M-H]- 295.072424 177.0
[M+NH4]+ 314.113523 183.5
[M+K]+ 335.042858 162.7
[M+H-H2O]+ 279.076960 171.4
[M+HCOO]- 341.077901 195.9
[M+CH3COO]- 355.093551 190.9
[M+Na-2H]- 317.054366 177.7
[M]+ 296.07915142 167.2
[M]- 296.08024858 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