CID 3079962

Octahydro-4-methyl-2-(1-methylethoxy)-2-phenyl-2h-1,4-benzoxazine hydrobromide

Structural Information

Molecular Formula
C18H27NO2
SMILES
CC(C)OC1(CN(C2CCCCC2O1)C)C3=CC=CC=C3
InChI
InChI=1S/C18H27NO2/c1-14(2)20-18(15-9-5-4-6-10-15)13-19(3)16-11-7-8-12-17(16)21-18/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3
InChIKey
PPYNYWRGHVHARB-UHFFFAOYSA-N
Compound name
4-methyl-2-phenyl-2-propan-2-yloxy-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

289.2042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.21148 171.4
[M+Na]+ 312.19342 175.1
[M-H]- 288.19692 176.6
[M+NH4]+ 307.23802 186.8
[M+K]+ 328.16736 173.3
[M+H-H2O]+ 272.20146 162.5
[M+HCOO]- 334.20240 184.1
[M+CH3COO]- 348.21805 202.8
[M+Na-2H]- 310.17887 174.4
[M]+ 289.20365 167.7
[M]- 289.20475 167.7
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.