CID 798021

5-(benzylthio)-1,3,4-thiadiazole-2-thiol

Structural Information

Molecular Formula
C9H8N2S3
SMILES
C1=CC=C(C=C1)CSC2=NNC(=S)S2
InChI
InChI=1S/C9H8N2S3/c12-8-10-11-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)
InChIKey
UBLXSSRRVRLOEO-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

239.98495 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.99223 144.4
[M+Na]+ 262.97417 155.9
[M-H]- 238.97767 147.3
[M+NH4]+ 258.01877 161.6
[M+K]+ 278.94811 147.7
[M+H-H2O]+ 222.98221 138.9
[M+HCOO]- 284.98315 151.4
[M+CH3COO]- 298.99880 156.1
[M+Na-2H]- 260.95962 144.2
[M]+ 239.98440 144.4
[M]- 239.98550 144.4
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