CID 211719

23522-46-5

Structural Information

Molecular Formula
C14H17NOS2
SMILES
CCCCC1C(=O)N(C(=S)S1)C2=CC=C(C=C2)C
InChI
InChI=1S/C14H17NOS2/c1-3-4-5-12-13(16)15(14(17)18-12)11-8-6-10(2)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKey
KRPHCIFQNKKRFF-UHFFFAOYSA-N
Compound name
5-butyl-3-(4-methylphenyl)-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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08244 161.4
[M+Na]+ 302.06438 170.8
[M-H]- 278.06788 167.0
[M+NH4]+ 297.10898 179.5
[M+K]+ 318.03832 164.7
[M+H-H2O]+ 262.07242 155.3
[M+HCOO]- 324.07336 172.4
[M+CH3COO]- 338.08901 198.4
[M+Na-2H]- 300.04983 157.3
[M]+ 279.07461 164.0
[M]- 279.07571 164.0
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.