CID 6436750

1,4-pentadien-3-one, 1,5-bis(m-nitrophenyl)-

Structural Information

Molecular Formula
C17H12N2O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)/C=C\C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O5/c20-17(9-7-13-3-1-5-15(11-13)18(21)22)10-8-14-4-2-6-16(12-14)19(23)24/h1-12H/b9-7-,10-8+
InChIKey
ZPQURSDVJWZXLQ-FKJILZIQSA-N
Compound name
(1Z,4E)-1,5-bis(3-nitrophenyl)penta-1,4-dien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

324.07462 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.081896 177.1
[M+Na]+ 347.063838 181.1
[M-H]- 323.067344 183.1
[M+NH4]+ 342.108443 188.2
[M+K]+ 363.037778 168.5
[M+H-H2O]+ 307.071880 177.4
[M+HCOO]- 369.072821 201.1
[M+CH3COO]- 383.088471 195.3
[M+Na-2H]- 345.049286 182.6
[M]+ 324.07407142 173.6
[M]- 324.07516858 173.6
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