CID 201656

6475-43-0

Structural Information

Molecular Formula
C11H13BrN2O3
SMILES
C1C(COCN1CC2=CC=CC=C2)([N+](=O)[O-])Br
InChI
InChI=1S/C11H13BrN2O3/c12-11(14(15)16)7-13(9-17-8-11)6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
BKUHPQUEULSXTB-UHFFFAOYSA-N
Compound name
3-benzyl-5-bromo-5-nitro-1,3-oxazinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.01096 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.018236 159.0
[M+Na]+ 323.000178 167.0
[M-H]- 299.003684 166.8
[M+NH4]+ 318.044783 175.9
[M+K]+ 338.974118 154.1
[M+H-H2O]+ 283.008220 162.0
[M+HCOO]- 345.009161 176.9
[M+CH3COO]- 359.024811 190.9
[M+Na-2H]- 320.985626 168.6
[M]+ 300.01041142 174.7
[M]- 300.01150858 174.7
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.