CID 2512410

1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]azepan-2-one

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
C1CCC(=O)N(CC1)CC2=NNC(=S)O2
InChI
InChI=1S/C9H13N3O2S/c13-8-4-2-1-3-5-12(8)6-7-10-11-9(15)14-7/h1-6H2,(H,11,15)
InChIKey
FRNUPZXKVBWLIM-UHFFFAOYSA-N
Compound name
1-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

227.07285 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.080126 148.1
[M+Na]+ 250.062068 154.1
[M-H]- 226.065574 151.1
[M+NH4]+ 245.106673 161.2
[M+K]+ 266.036008 155.3
[M+H-H2O]+ 210.070110 139.1
[M+HCOO]- 272.071051 159.6
[M+CH3COO]- 286.086701 158.4
[M+Na-2H]- 248.047516 147.7
[M]+ 227.07230142 143.2
[M]- 227.07339858 143.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.