CID 469525

(5,8-dioxo-6-phenyl-5$l^{4}-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate

Structural Information

Molecular Formula
C14H15NO4S
SMILES
CC(=O)OC1C(=O)N2C1(S(=O)CCC2)C3=CC=CC=C3
InChI
InChI=1S/C14H15NO4S/c1-10(16)19-12-13(17)15-8-5-9-20(18)14(12,15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKey
BMVFJMXNEFCACY-UHFFFAOYSA-N
Compound name
(5,8-dioxo-6-phenyl-5lambda4-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.07217 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 158.6
[M+Na]+ 316.06139 164.2
[M-H]- 292.06489 163.9
[M+NH4]+ 311.10599 169.2
[M+K]+ 332.03533 164.7
[M+H-H2O]+ 276.06943 146.2
[M+HCOO]- 338.07037 170.4
[M+CH3COO]- 352.08602 201.2
[M+Na-2H]- 314.04684 160.8
[M]+ 293.07162 169.0
[M]- 293.07272 169.0
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.