CID 71755972

2-(azepan-2-yl)-1-(furan-2-yl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C12H17NO2
SMILES
C1CCC(NCC1)CC(=O)C2=CC=CO2
InChI
InChI=1S/C12H17NO2/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10/h4,6,8,10,13H,1-3,5,7,9H2
InChIKey
ZXAFFBXMXPQGPF-UHFFFAOYSA-N
Compound name
2-(azepan-2-yl)-1-(furan-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.12593 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 144.4
[M+Na]+ 230.11515 146.6
[M-H]- 206.11865 148.9
[M+NH4]+ 225.15975 159.6
[M+K]+ 246.08909 148.6
[M+H-H2O]+ 190.12319 137.3
[M+HCOO]- 252.12413 161.1
[M+CH3COO]- 266.13978 182.9
[M+Na-2H]- 228.10060 146.8
[M]+ 207.12538 137.0
[M]- 207.12648 137.0
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.