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]+ 262.180156 158.0
[M+Na]+ 284.162098 161.0
[M-H]- 260.165604 160.6
[M+NH4]+ 279.206703 163.9
[M+K]+ 300.136038 161.4
[M+H-H2O]+ 244.170140 153.0
[M+HCOO]- 306.171081 163.8
[M+CH3COO]- 320.186731 161.7
[M+Na-2H]- 282.147546 158.4
[M]+ 261.17233142 155.6
[M]- 261.17342858 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.