CID 471100

Nitro[?]one

Structural Information

Molecular Formula
C16H12N2O4
SMILES
C1CC2=C3C(=CC=C2)OC4=C(C=C(C=C4)[N+](=O)[O-])C(=O)N3C1
InChI
InChI=1S/C16H12N2O4/c19-16-12-9-11(18(20)21)6-7-13(12)22-14-5-1-3-10-4-2-8-17(16)15(10)14/h1,3,5-7,9H,2,4,8H2
InChIKey
JWZOXGJWBIOJCJ-UHFFFAOYSA-N
Compound name
5-nitro-9-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10,12,14(18)-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0797 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 164.2
[M+Na]+ 319.06892 170.6
[M-H]- 295.07242 170.4
[M+NH4]+ 314.11352 178.4
[M+K]+ 335.04286 167.8
[M+H-H2O]+ 279.07696 161.7
[M+HCOO]- 341.07790 180.4
[M+CH3COO]- 355.09355 200.8
[M+Na-2H]- 317.05437 174.0
[M]+ 296.07915 161.1
[M]- 296.08025 161.1
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.