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: 185
Patents: 225.96931 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	226.97659	141.2
[M+Na]+	248.95853	154.1
[M-H]-	224.96203	144.6
[M+NH4]+	244.00313	159.2
[M+K]+	264.93247	145.4
[M+H-H2O]+	208.96657	136.1
[M+HCOO]-	270.96751	148.5
[M+CH3COO]-	284.98316	153.5
[M+Na-2H]-	246.94398	140.7
[M]+	225.96876	140.6
[M]-	225.96986	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe