CID 474689

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

Structural Information

Molecular Formula
C19H17NOS2
SMILES
CC1=CC=C(C=C1)[C@H]2CC23C(=O)SC(=N3)SCC4=CC=CC=C4
InChI
InChI=1S/C19H17NOS2/c1-13-7-9-15(10-8-13)16-11-19(16)17(21)23-18(20-19)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,19?/m1/s1
InChIKey
GVEBVVBAAKMVEW-VTBWFHPJSA-N
Compound name
(2R)-5-benzylsulfanyl-2-(4-methylphenyl)-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

339.07516 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08244 169.3
[M+Na]+ 362.06438 180.8
[M-H]- 338.06788 180.1
[M+NH4]+ 357.10898 182.2
[M+K]+ 378.03832 174.6
[M+H-H2O]+ 322.07242 162.9
[M+HCOO]- 384.07336 182.6
[M+CH3COO]- 398.08901 180.8
[M+Na-2H]- 360.04983 169.9
[M]+ 339.07461 174.8
[M]- 339.07571 174.8
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.