CID 3772599

38951-60-9

Structural Information

Molecular Formula
C9H10N2S2
SMILES
CC1N(NC(=S)S1)C2=CC=CC=C2
InChI
InChI=1S/C9H10N2S2/c1-7-11(10-9(12)13-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,12)
InChIKey
UCOSZMPNTRCHEN-UHFFFAOYSA-N
Compound name
5-methyl-4-phenyl-1,3,4-thiadiazolidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

210.02853 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.03581 141.5
[M+Na]+ 233.01775 151.4
[M-H]- 209.02125 144.7
[M+NH4]+ 228.06235 160.1
[M+K]+ 248.99169 145.6
[M+H-H2O]+ 193.02579 135.7
[M+HCOO]- 255.02673 151.3
[M+CH3COO]- 269.04238 153.6
[M+Na-2H]- 231.00320 140.2
[M]+ 210.02798 139.8
[M]- 210.02908 139.8
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