CID 671666

Nsc101117

Structural Information

Molecular Formula
C20H15NO3
SMILES
COC1=CC=C(C=C1)/C=C\2/CC3=C4C2=CC=C(C4=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H15NO3/c1-24-16-7-5-13(6-8-16)11-15-12-14-3-2-4-18-19(21(22)23)10-9-17(15)20(14)18/h2-11H,12H2,1H3/b15-11-
InChIKey
PPLPIJDWPYDQNE-PTNGSMBKSA-N
Compound name
(2Z)-2-[(4-methoxyphenyl)methylidene]-5-nitro-1H-acenaphthylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1052 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11248 174.3
[M+Na]+ 340.09442 181.2
[M-H]- 316.09792 182.2
[M+NH4]+ 335.13902 191.6
[M+K]+ 356.06836 171.7
[M+H-H2O]+ 300.10246 170.8
[M+HCOO]- 362.10340 196.5
[M+CH3COO]- 376.11905 203.5
[M+Na-2H]- 338.07987 180.1
[M]+ 317.10465 174.8
[M]- 317.10575 174.8
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.