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]+ 306.12708 171.7
[M+Na]+ 328.10902 175.9
[M-H]- 304.11252 180.5
[M+NH4]+ 323.15362 184.8
[M+K]+ 344.08296 177.3
[M+H-H2O]+ 288.11706 162.7
[M+HCOO]- 350.11800 187.5
[M+CH3COO]- 364.13365 181.6
[M+Na-2H]- 326.09447 169.8
[M]+ 305.11925 169.1
[M]- 305.12035 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.