CID 5469396

Nsc687675

Structural Information

Molecular Formula
C18H15NO3
SMILES
C1CC2=CC=CC=C2C(=O)/C(=C/C3=CC(=CC=C3)[N+](=O)[O-])/C1
InChI
InChI=1S/C18H15NO3/c20-18-15(8-4-7-14-6-1-2-10-17(14)18)11-13-5-3-9-16(12-13)19(21)22/h1-3,5-6,9-12H,4,7-8H2/b15-11+
InChIKey
XIKJYPDRSJEWLC-RVDMUPIBSA-N
Compound name
(6E)-6-[(3-nitrophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1052 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11248 169.0
[M+Na]+ 316.09442 173.4
[M-H]- 292.09792 177.1
[M+NH4]+ 311.13902 183.3
[M+K]+ 332.06836 169.5
[M+H-H2O]+ 276.10246 167.0
[M+HCOO]- 338.10340 189.7
[M+CH3COO]- 352.11905 197.7
[M+Na-2H]- 314.07987 174.1
[M]+ 293.10465 162.5
[M]- 293.10575 162.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.