CID 3002065

(1r,3r)-5-mercapto-1-(4-methoxy-phenyl)-6-thia-4-aza-spiro[2.4]hept-4-en-7-one

Structural Information

Molecular Formula
C12H11NO2S2
SMILES
COC1=CC=C(C=C1)[C@H]2CC23C(=O)SC(=S)N3
InChI
InChI=1S/C12H11NO2S2/c1-15-8-4-2-7(3-5-8)9-6-12(9)10(14)17-11(16)13-12/h2-5,9H,6H2,1H3,(H,13,16)/t9-,12?/m1/s1
InChIKey
UQLSSQRFGLYQTA-PKEIRNPWSA-N
Compound name
(2R)-2-(4-methoxyphenyl)-5-sulfanylidene-6-thia-4-azaspiro[2.4]heptan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.02313 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.03041 150.1
[M+Na]+ 288.01235 161.3
[M-H]- 264.01585 156.9
[M+NH4]+ 283.05695 165.1
[M+K]+ 303.98629 155.6
[M+H-H2O]+ 248.02039 145.4
[M+HCOO]- 310.02133 160.9
[M+CH3COO]- 324.03698 162.0
[M+Na-2H]- 285.99780 150.6
[M]+ 265.02258 153.6
[M]- 265.02368 153.6
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.