CID 2756659

56409-57-5

Structural Information

Molecular Formula
C9H8N2OS2
SMILES
C1=CC=C(C=C1)CSC2=NC(=O)NS2
InChI
InChI=1S/C9H8N2OS2/c12-8-10-9(14-11-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKey
GTLZSTJXXWVOJT-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-1,2,4-thiadiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.00781 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.01509 143.0
[M+Na]+ 246.99703 153.9
[M-H]- 223.00053 146.5
[M+NH4]+ 242.04163 160.8
[M+K]+ 262.97097 148.0
[M+H-H2O]+ 207.00507 136.7
[M+HCOO]- 269.00601 155.9
[M+CH3COO]- 283.02166 155.6
[M+Na-2H]- 244.98248 144.2
[M]+ 224.00726 144.8
[M]- 224.00836 144.8
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