CID 17958

1-(2-(1,4-benzodioxan-5-yloxy)ethyl)hexahydro-1h-azepine hydrochloride

Structural Information

Molecular Formula
C16H23NO3
SMILES
C1CCCN(CC1)CCOC2=CC=CC3=C2OCCO3
InChI
InChI=1S/C16H23NO3/c1-2-4-9-17(8-3-1)10-11-18-14-6-5-7-15-16(14)20-13-12-19-15/h5-7H,1-4,8-13H2
InChIKey
UKUCDYWRGCFTAW-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 161.1
[M+Na]+ 300.15702 162.9
[M-H]- 276.16052 167.5
[M+NH4]+ 295.20162 172.5
[M+K]+ 316.13096 166.0
[M+H-H2O]+ 260.16506 153.1
[M+HCOO]- 322.16600 174.5
[M+CH3COO]- 336.18165 170.4
[M+Na-2H]- 298.14247 166.4
[M]+ 277.16725 155.8
[M]- 277.16835 155.8
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.