CID 71755524

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

Structural Information

Molecular Formula
C12H17NOS
SMILES
C1CCC(NCC1)CC(=O)C2=CC=CS2
InChI
InChI=1S/C12H17NOS/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
JKWVALNCYUJVCG-UHFFFAOYSA-N
Compound name
2-(azepan-2-yl)-1-thiophen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.10309 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.110366 151.4
[M+Na]+ 246.092308 153.6
[M-H]- 222.095814 155.4
[M+NH4]+ 241.136913 167.9
[M+K]+ 262.066248 154.0
[M+H-H2O]+ 206.100350 144.5
[M+HCOO]- 268.101291 163.8
[M+CH3COO]- 282.116941 161.1
[M+Na-2H]- 244.077756 149.6
[M]+ 223.10254142 144.2
[M]- 223.10363858 144.2
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.