CID 469524

7-hydroxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

Structural Information

Molecular Formula
C12H13NO2S
SMILES
C1CN2C(=O)C(C2(SC1)C3=CC=CC=C3)O
InChI
InChI=1S/C12H13NO2S/c14-10-11(15)13-7-4-8-16-12(10,13)9-5-2-1-3-6-9/h1-3,5-6,10,14H,4,7-8H2
InChIKey
IDZABJRPUILVCS-UHFFFAOYSA-N
Compound name
7-hydroxy-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.0667 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 144.4
[M+Na]+ 258.05592 150.4
[M-H]- 234.05942 148.6
[M+NH4]+ 253.10052 157.0
[M+K]+ 274.02986 149.7
[M+H-H2O]+ 218.06396 132.8
[M+HCOO]- 280.06490 156.1
[M+CH3COO]- 294.08055 188.9
[M+Na-2H]- 256.04137 148.7
[M]+ 235.06615 151.4
[M]- 235.06725 151.4
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.