CID 55298975

3-thia-6-azabicyclo[3.2.1]octan-7-one

Structural Information

Molecular Formula
C6H9NOS
SMILES
C1C2CSCC1NC2=O
InChI
InChI=1S/C6H9NOS/c8-6-4-1-5(7-6)3-9-2-4/h4-5H,1-3H2,(H,7,8)
InChIKey
VIIZZEPHCBJSSC-UHFFFAOYSA-N
Compound name
3-thia-6-azabicyclo[3.2.1]octan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.04048 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04776 127.0
[M+Na]+ 166.02970 134.6
[M-H]- 142.03320 127.1
[M+NH4]+ 161.07430 150.6
[M+K]+ 182.00364 132.2
[M+H-H2O]+ 126.03774 122.7
[M+HCOO]- 188.03868 139.8
[M+CH3COO]- 202.05433 139.8
[M+Na-2H]- 164.01515 130.3
[M]+ 143.03993 124.1
[M]- 143.04103 124.1
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.