CID 1810543

17654-88-5

Structural Information

Molecular Formula
C8H6N2S3
SMILES
C1=CC=C(C=C1)N2C(=S)SC(=S)N2
InChI
InChI=1S/C8H6N2S3/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6/h1-5H,(H,9,11)
InChIKey
JRFUIXXCQSIOEB-UHFFFAOYSA-N
Compound name
3-phenyl-1,3,4-thiadiazolidine-2,5-dithione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

242
Patents

225.96931 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.976586 141.2
[M+Na]+ 248.958528 154.1
[M-H]- 224.962034 144.6
[M+NH4]+ 244.003133 159.2
[M+K]+ 264.932468 145.4
[M+H-H2O]+ 208.966570 136.1
[M+HCOO]- 270.967511 148.5
[M+CH3COO]- 284.983161 153.5
[M+Na-2H]- 246.943976 140.7
[M]+ 225.96876142 140.6
[M]- 225.96985858 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe