CID 201656

Brn 0992833

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]+ 301.01824 159.0
[M+Na]+ 323.00018 167.0
[M-H]- 299.00368 166.8
[M+NH4]+ 318.04478 175.9
[M+K]+ 338.97412 154.1
[M+H-H2O]+ 283.00822 162.0
[M+HCOO]- 345.00916 176.9
[M+CH3COO]- 359.02481 190.9
[M+Na-2H]- 320.98563 168.6
[M]+ 300.01041 174.7
[M]- 300.01151 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.