CID 474688

(2r)-6-benzylsulfanyl-2-phenyl-5-thia-7-azaspiro[2.4]hept-6-en-4-one

Structural Information

Molecular Formula
C18H15NOS2
SMILES
C1[C@@H](C12C(=O)SC(=N2)SCC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C18H15NOS2/c20-16-18(11-15(18)14-9-5-2-6-10-14)19-17(22-16)21-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-,18?/m1/s1
InChIKey
LIJGKDZNDFHBDY-NNJIEVJOSA-N
Compound name
(2R)-5-benzylsulfanyl-2-phenyl-6-thia-4-azaspiro[2.4]hept-4-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.0595 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06678 165.9
[M+Na]+ 348.04872 177.1
[M-H]- 324.05222 176.6
[M+NH4]+ 343.09332 179.0
[M+K]+ 364.02266 171.2
[M+H-H2O]+ 308.05676 159.4
[M+HCOO]- 370.05770 179.6
[M+CH3COO]- 384.07335 177.5
[M+Na-2H]- 346.03417 167.4
[M]+ 325.05895 170.6
[M]- 325.06005 170.6
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.