CID 6477116

Nsc636966

Structural Information

Molecular Formula
C17H13NO4
SMILES
CC(=O)/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H13NO4/c1-12(19)16(17(20)14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)18(21)22/h2-11H,1H3/b16-11+
InChIKey
ADIABJRCZSTLTI-LFIBNONCSA-N
Compound name
(2E)-2-[(4-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.08447 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09175 166.9
[M+Na]+ 318.07369 171.3
[M-H]- 294.07719 173.1
[M+NH4]+ 313.11829 180.3
[M+K]+ 334.04763 164.0
[M+H-H2O]+ 278.08173 163.4
[M+HCOO]- 340.08267 189.2
[M+CH3COO]- 354.09832 196.5
[M+Na-2H]- 316.05914 170.0
[M]+ 295.08392 164.9
[M]- 295.08502 164.9
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.