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]+ 144.047756 127.0
[M+Na]+ 166.029698 134.6
[M-H]- 142.033204 127.1
[M+NH4]+ 161.074303 150.6
[M+K]+ 182.003638 132.2
[M+H-H2O]+ 126.037740 122.7
[M+HCOO]- 188.038681 139.8
[M+CH3COO]- 202.054331 139.8
[M+Na-2H]- 164.015146 130.3
[M]+ 143.03993142 124.1
[M]- 143.04102858 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.