CID 3079964

126807-04-3

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]+ 318.242746 180.3
[M+Na]+ 340.224688 183.3
[M-H]- 316.228194 184.9
[M+NH4]+ 335.269293 194.5
[M+K]+ 356.198628 180.6
[M+H-H2O]+ 300.232730 170.7
[M+HCOO]- 362.233671 193.2
[M+CH3COO]- 376.249321 207.8
[M+Na-2H]- 338.210136 183.3
[M]+ 317.23492142 177.8
[M]- 317.23601858 177.8
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.