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]+ 224.11037 151.4
[M+Na]+ 246.09231 153.6
[M-H]- 222.09581 155.4
[M+NH4]+ 241.13691 167.9
[M+K]+ 262.06625 154.0
[M+H-H2O]+ 206.10035 144.5
[M+HCOO]- 268.10129 163.8
[M+CH3COO]- 282.11694 161.1
[M+Na-2H]- 244.07776 149.6
[M]+ 223.10254 144.2
[M]- 223.10364 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.