CID 469527

(5,5,8-trioxo-6-phenyl-5$l^{6}-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate

Structural Information

Molecular Formula
C14H15NO5S
SMILES
CC(=O)OC1C(=O)N2C1(S(=O)(=O)CCC2)C3=CC=CC=C3
InChI
InChI=1S/C14H15NO5S/c1-10(16)20-12-13(17)15-8-5-9-21(18,19)14(12,15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKey
QVIJXWPBTYCGDK-UHFFFAOYSA-N
Compound name
(5,5,8-trioxo-6-phenyl-5lambda6-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0671 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07438 161.9
[M+Na]+ 332.05632 168.3
[M-H]- 308.05982 167.4
[M+NH4]+ 327.10092 173.6
[M+K]+ 348.03026 169.1
[M+H-H2O]+ 292.06436 150.5
[M+HCOO]- 354.06530 174.0
[M+CH3COO]- 368.08095 202.3
[M+Na-2H]- 330.04177 165.7
[M]+ 309.06655 173.5
[M]- 309.06765 173.5
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.