CID 469523

(8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate

Structural Information

Molecular Formula
C14H15NO3S
SMILES
CC(=O)OC1C(=O)N2C1(SCCC2)C3=CC=CC=C3
InChI
InChI=1S/C14H15NO3S/c1-10(16)18-12-13(17)15-8-5-9-19-14(12,15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKey
PIYMNAIVQUTXOU-UHFFFAOYSA-N
Compound name
(8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.07727 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08455 156.2
[M+Na]+ 300.06649 161.2
[M-H]- 276.06999 161.3
[M+NH4]+ 295.11109 167.4
[M+K]+ 316.04043 161.6
[M+H-H2O]+ 260.07453 143.8
[M+HCOO]- 322.07547 167.9
[M+CH3COO]- 336.09112 198.6
[M+Na-2H]- 298.05194 158.8
[M]+ 277.07672 165.5
[M]- 277.07782 165.5
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.