CID 12400374

9-thia-3-azabicyclo[4.2.1]nonan-4-one

Structural Information

Molecular Formula
C7H11NOS
SMILES
C1CC2CNC(=O)CC1S2
InChI
InChI=1S/C7H11NOS/c9-7-3-5-1-2-6(10-5)4-8-7/h5-6H,1-4H2,(H,8,9)
InChIKey
NWIQYRZODMFCAC-UHFFFAOYSA-N
Compound name
9-thia-3-azabicyclo[4.2.1]nonan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.05614 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06342 131.3
[M+Na]+ 180.04536 136.2
[M-H]- 156.04886 132.5
[M+NH4]+ 175.08996 152.5
[M+K]+ 196.01930 136.9
[M+H-H2O]+ 140.05340 126.8
[M+HCOO]- 202.05434 143.1
[M+CH3COO]- 216.06999 142.7
[M+Na-2H]- 178.03081 133.3
[M]+ 157.05559 125.4
[M]- 157.05669 125.4
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.