CID 210689

21494-71-3

Structural Information

Molecular Formula
C14H17NOS2
SMILES
CCCCC1C(=O)N(C(=S)S1)CC2=CC=CC=C2
InChI
InChI=1S/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKey
LRPITLJOWHPPNV-UHFFFAOYSA-N
Compound name
3-benzyl-5-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07516 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08244 163.8
[M+Na]+ 302.06438 175.0
[M+NH4]+ 297.10898 172.5
[M+K]+ 318.03832 165.2
[M-H]- 278.06788 167.2
[M+Na-2H]- 300.04983 168.1
[M]+ 279.07461 167.3
[M]- 279.07571 167.3
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.