CID 5836849

Nsc622691

Structural Information

Molecular Formula
C10H11N3OS4
SMILES
CN(C)C(=S)/N=C\1/N(C(=S)SS1)CC2=CC=CO2
InChI
InChI=1S/C10H11N3OS4/c1-12(2)8(15)11-9-13(10(16)18-17-9)6-7-4-3-5-14-7/h3-5H,6H2,1-2H3/b11-9-
InChIKey
FWHDXWLCPICIAQ-LUAWRHEFSA-N
Compound name
(3Z)-3-[4-(furan-2-ylmethyl)-5-sulfanylidene-1,2,4-dithiazolidin-3-ylidene]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.9785 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98578 173.2
[M+Na]+ 339.96772 185.4
[M-H]- 315.97122 181.5
[M+NH4]+ 335.01232 190.2
[M+K]+ 355.94166 178.4
[M+H-H2O]+ 299.97576 167.7
[M+HCOO]- 361.97670 180.3
[M+CH3COO]- 375.99235 184.5
[M+Na-2H]- 337.95317 171.8
[M]+ 316.97795 176.3
[M]- 316.97905 176.3
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.