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]+ 236.073976 144.4
[M+Na]+ 258.055918 150.4
[M-H]- 234.059424 148.6
[M+NH4]+ 253.100523 157.0
[M+K]+ 274.029858 149.7
[M+H-H2O]+ 218.063960 132.8
[M+HCOO]- 280.064901 156.1
[M+CH3COO]- 294.080551 188.9
[M+Na-2H]- 256.041366 148.7
[M]+ 235.06615142 151.4
[M]- 235.06724858 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.