CID 3069299

84509-16-0

Structural Information

Molecular Formula
C11H12N2O4
SMILES
C1C2COC(O2)(CN1)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O4/c14-13(15)9-3-1-8(2-4-9)11-7-12-5-10(17-11)6-16-11/h1-4,10,12H,5-7H2
InChIKey
LNCWCKGCNVPYHQ-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07971 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 146.7
[M+Na]+ 259.06893 151.8
[M-H]- 235.07243 151.0
[M+NH4]+ 254.11353 163.5
[M+K]+ 275.04287 147.3
[M+H-H2O]+ 219.07697 144.8
[M+HCOO]- 281.07791 163.4
[M+CH3COO]- 295.09356 179.9
[M+Na-2H]- 257.05438 157.0
[M]+ 236.07916 142.9
[M]- 236.08026 142.9
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.