CID 6009677

3,3''-(1,4-phenylene)bis(3'-nitroacrylophenone)

Structural Information

Molecular Formula
C24H16N2O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)/C=C/C2=CC=C(C=C2)/C=C/C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H16N2O6/c27-23(19-3-1-5-21(15-19)25(29)30)13-11-17-7-9-18(10-8-17)12-14-24(28)20-4-2-6-22(16-20)26(31)32/h1-16H/b13-11+,14-12+
InChIKey
SXMAMABIMAQBRJ-PHEQNACWSA-N
Compound name
(E)-1-(3-nitrophenyl)-3-[4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.10083 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.10811 205.0
[M+Na]+ 451.09005 206.5
[M-H]- 427.09355 213.2
[M+NH4]+ 446.13465 210.8
[M+K]+ 467.06399 193.1
[M+H-H2O]+ 411.09809 202.7
[M+HCOO]- 473.09903 226.6
[M+CH3COO]- 487.11468 214.9
[M+Na-2H]- 449.07550 207.8
[M]+ 428.10028 201.1
[M]- 428.10138 201.1
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

No patent data available for this compound.