CID 114575

10505-40-5

Structural Information

Molecular Formula
C12H16N2OS3
SMILES
CCN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC
InChI
InChI=1S/C12H16N2OS3/c1-3-13-7-8-17-10(13)6-5-9-11(15)14(4-2)12(16)18-9/h5-6H,3-4,7-8H2,1-2H3
InChIKey
RNWPBDIQIZTRHE-UHFFFAOYSA-N
Compound name
3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

300.04248 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04976 168.6
[M+Na]+ 323.03170 178.1
[M-H]- 299.03520 172.1
[M+NH4]+ 318.07630 186.2
[M+K]+ 339.00564 171.1
[M+H-H2O]+ 283.03974 164.0
[M+HCOO]- 345.04068 171.9
[M+CH3COO]- 359.05633 198.7
[M+Na-2H]- 321.01715 160.1
[M]+ 300.04193 167.8
[M]- 300.04303 167.8
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

patents stripe