CID 3079964

Octahydro-4-methyl-2-(pentyloxy)-2-phenyl-2h-1,4-benzoxazine hydrochloride

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCCCCOC1(CN(C2CCCCC2O1)C)C3=CC=CC=C3
InChI
InChI=1S/C20H31NO2/c1-3-4-10-15-22-20(17-11-6-5-7-12-17)16-21(2)18-13-8-9-14-19(18)23-20/h5-7,11-12,18-19H,3-4,8-10,13-16H2,1-2H3
InChIKey
APAHFIISPMPDMA-UHFFFAOYSA-N
Compound name
4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.23547 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 181.1
[M+Na]+ 340.22469 193.4
[M+NH4]+ 335.26929 191.2
[M+K]+ 356.19863 182.8
[M-H]- 316.22819 186.9
[M+Na-2H]- 338.21014 187.3
[M]+ 317.23492 184.7
[M]- 317.23602 184.7
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.