CID 474685

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

Structural Information

Molecular Formula
C21H19NO4S2
SMILES
CC(=O)OC1=C(C=C(C=C1)[C@H]2CC23C(=O)SC(=N3)SCC4=CC=CC=C4)OC
InChI
InChI=1S/C21H19NO4S2/c1-13(23)26-17-9-8-15(10-18(17)25-2)16-11-21(16)19(24)28-20(22-21)27-12-14-6-4-3-5-7-14/h3-10,16H,11-12H2,1-2H3/t16-,21?/m1/s1
InChIKey
ZYQUIMWIPSIIIK-UJONTBEJSA-N
Compound name
[4-[(2R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.07556 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08284 188.7
[M+Na]+ 436.06478 198.7
[M-H]- 412.06828 199.2
[M+NH4]+ 431.10938 198.2
[M+K]+ 452.03872 193.3
[M+H-H2O]+ 396.07282 182.3
[M+HCOO]- 458.07376 200.5
[M+CH3COO]- 472.08941 198.6
[M+Na-2H]- 434.05023 187.8
[M]+ 413.07501 197.9
[M]- 413.07611 197.9
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.