CID 208365

3-benzyl-5-ethyl-5-nitrotetrahydro-2h-1,3-oxazine hydrochloride

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CCC1(CN(COC1)CC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H18N2O3/c1-2-13(15(16)17)9-14(11-18-10-13)8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKey
AKOACSDDMZJNQA-UHFFFAOYSA-N
Compound name
3-benzyl-5-ethyl-5-nitro-1,3-oxazinane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

250.13174 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 156.9
[M+Na]+ 273.12096 161.3
[M-H]- 249.12446 162.1
[M+NH4]+ 268.16556 172.0
[M+K]+ 289.09490 156.3
[M+H-H2O]+ 233.12900 153.5
[M+HCOO]- 295.12994 176.4
[M+CH3COO]- 309.14559 187.0
[M+Na-2H]- 271.10641 165.0
[M]+ 250.13119 153.5
[M]- 250.13229 153.5
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.