CID 216890

Hexahydro-n-(3-(2-thienyl)-5-isoxazolyl)-1h-azepine-1-acetamide monohydrochloride

Structural Information

Molecular Formula
C15H19N3O2S
SMILES
C1CCCN(CC1)CC(=O)NC2=CC(=NO2)C3=CC=CS3
InChI
InChI=1S/C15H19N3O2S/c19-14(11-18-7-3-1-2-4-8-18)16-15-10-12(17-20-15)13-6-5-9-21-13/h5-6,9-10H,1-4,7-8,11H2,(H,16,19)
InChIKey
UDNVCPBRAXZHFT-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1198 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.127076 171.7
[M+Na]+ 328.109018 175.9
[M-H]- 304.112524 180.5
[M+NH4]+ 323.153623 184.8
[M+K]+ 344.082958 177.3
[M+H-H2O]+ 288.117060 162.7
[M+HCOO]- 350.118001 187.5
[M+CH3COO]- 364.133651 181.6
[M+Na-2H]- 326.094466 169.8
[M]+ 305.11925142 169.1
[M]- 305.12034858 169.1
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.