CID 6436750

621-21-6

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
1
Annotation Hits

0
References

0
Patents

324.07462 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08190 177.1
[M+Na]+ 347.06384 181.1
[M-H]- 323.06734 183.1
[M+NH4]+ 342.10844 188.2
[M+K]+ 363.03778 168.5
[M+H-H2O]+ 307.07188 177.4
[M+HCOO]- 369.07282 201.1
[M+CH3COO]- 383.08847 195.3
[M+Na-2H]- 345.04929 182.6
[M]+ 324.07407 173.6
[M]- 324.07517 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