CID 474683

(2r)-6-benzylsulfanyl-2-(3-methoxyphenyl)-5-thia-7-azaspiro[2.4]hept-6-en-4-one

Structural Information

Molecular Formula
C19H17NO2S2
SMILES
COC1=CC=CC(=C1)[C@H]2CC23C(=O)SC(=N3)SCC4=CC=CC=C4
InChI
InChI=1S/C19H17NO2S2/c1-22-15-9-5-8-14(10-15)16-11-19(16)17(21)24-18(20-19)23-12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3/t16-,19?/m1/s1
InChIKey
ZGVFKVJUUHNVBI-VTBWFHPJSA-N
Compound name
(2R)-5-benzylsulfanyl-2-(3-methoxyphenyl)-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

355.07007 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07735 173.7
[M+Na]+ 378.05929 184.8
[M-H]- 354.06279 184.4
[M+NH4]+ 373.10389 185.8
[M+K]+ 394.03323 179.1
[M+H-H2O]+ 338.06733 167.2
[M+HCOO]- 400.06827 187.1
[M+CH3COO]- 414.08392 184.9
[M+Na-2H]- 376.04474 174.5
[M]+ 355.06952 180.5
[M]- 355.07062 180.5
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.