CID 19647

1-(1,4-benzodioxan-2-ylmethyl)octahydroazocine

Structural Information

Molecular Formula
C16H23NO2
SMILES
C1CCCN(CCC1)CC2COC3=CC=CC=C3O2
InChI
InChI=1S/C16H23NO2/c1-2-6-10-17(11-7-3-1)12-14-13-18-15-8-4-5-9-16(15)19-14/h4-5,8-9,14H,1-3,6-7,10-13H2
InChIKey
YXJCIUZUGUSPRL-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.17288 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.18016 158.0
[M+Na]+ 284.16210 161.0
[M-H]- 260.16560 160.6
[M+NH4]+ 279.20670 163.9
[M+K]+ 300.13604 161.4
[M+H-H2O]+ 244.17014 153.0
[M+HCOO]- 306.17108 163.8
[M+CH3COO]- 320.18673 161.7
[M+Na-2H]- 282.14755 158.4
[M]+ 261.17233 155.6
[M]- 261.17343 155.6
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.