CID 107705

Dtxsid30909618

Structural Information

Molecular Formula
C16H9NO3
SMILES
C1=CC2=C3C(=C1)C4C(O4)C5=C3C(=C(C=C5)[N+](=O)[O-])C=C2
InChI
InChI=1S/C16H9NO3/c18-17(19)12-7-6-11-14-9(12)5-4-8-2-1-3-10(13(8)14)15-16(11)20-15/h1-7,15-16H
InChIKey
HSGLBAJOUBFGPZ-UHFFFAOYSA-N
Compound name
8-nitro-3-oxapentacyclo[7.6.2.02,4.05,17.012,16]heptadeca-1(15),5(17),6,8,10,12(16),13-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.05826 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06554 148.2
[M+Na]+ 286.04748 159.2
[M-H]- 262.05098 155.6
[M+NH4]+ 281.09208 162.4
[M+K]+ 302.02142 151.2
[M+H-H2O]+ 246.05552 144.6
[M+HCOO]- 308.05646 167.5
[M+CH3COO]- 322.07211 199.9
[M+Na-2H]- 284.03293 162.0
[M]+ 263.05771 154.3
[M]- 263.05881 154.3
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

patents stripe