CID 474686

[3-[(2r)-6-benzylsulfanyl-4-oxo-5-thia-7-azaspiro[2.4]hept-6-en-2-yl]phenyl] acetate

Structural Information

Molecular Formula
C20H17NO3S2
SMILES
CC(=O)OC1=CC=CC(=C1)[C@H]2CC23C(=O)SC(=N3)SCC4=CC=CC=C4
InChI
InChI=1S/C20H17NO3S2/c1-13(22)24-16-9-5-8-15(10-16)17-11-20(17)18(23)26-19(21-20)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3/t17-,20?/m1/s1
InChIKey
MVYKIROHQSQYIW-DIAVIDTQSA-N
Compound name
[3-[(2R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.06497 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.07225 181.5
[M+Na]+ 406.05419 191.7
[M-H]- 382.05769 192.0
[M+NH4]+ 401.09879 192.2
[M+K]+ 422.02813 186.1
[M+H-H2O]+ 366.06223 175.1
[M+HCOO]- 428.06317 193.7
[M+CH3COO]- 442.07882 191.8
[M+Na-2H]- 404.03964 181.2
[M]+ 383.06442 188.7
[M]- 383.06552 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.