CID 210687

21494-69-9

Structural Information

Molecular Formula
C12H13NOS2
SMILES
CCC1C(=O)N(C(=S)S1)CC2=CC=CC=C2
InChI
InChI=1S/C12H13NOS2/c1-2-10-11(14)13(12(15)16-10)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKey
UPRXQAHLBPEUBH-UHFFFAOYSA-N
Compound name
3-benzyl-5-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.04385 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.051126 153.6
[M+Na]+ 274.033068 163.2
[M-H]- 250.036574 159.3
[M+NH4]+ 269.077673 172.6
[M+K]+ 290.007008 157.6
[M+H-H2O]+ 234.041110 147.7
[M+HCOO]- 296.042051 165.4
[M+CH3COO]- 310.057701 191.4
[M+Na-2H]- 272.018516 150.9
[M]+ 251.04330142 155.2
[M]- 251.04439858 155.2
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.