CID 5340296

Dtxsid901195126

Structural Information

Molecular Formula
C16H13NO4
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H13NO4/c1-21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(8-6-13)17(19)20/h2-11H,1H3/b11-4+
InChIKey
OEFOVQFJRDIUTL-NYYWCZLTSA-N
Compound name
(E)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

283.08447 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09175 164.1
[M+Na]+ 306.07369 170.2
[M-H]- 282.07719 170.7
[M+NH4]+ 301.11829 178.5
[M+K]+ 322.04763 162.6
[M+H-H2O]+ 266.08173 160.6
[M+HCOO]- 328.08267 188.5
[M+CH3COO]- 342.09832 194.1
[M+Na-2H]- 304.05914 169.3
[M]+ 283.08392 164.1
[M]- 283.08502 164.1
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.