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]+ 228.08013 148.1
[M+Na]+ 250.06207 154.1
[M-H]- 226.06557 151.1
[M+NH4]+ 245.10667 161.2
[M+K]+ 266.03601 155.3
[M+H-H2O]+ 210.07011 139.1
[M+HCOO]- 272.07105 159.6
[M+CH3COO]- 286.08670 158.4
[M+Na-2H]- 248.04752 147.7
[M]+ 227.07230 143.2
[M]- 227.07340 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.