CID 1987817

23288-90-6

Structural Information

Molecular Formula
C9H8N2OS
SMILES
C1=CC=C(C=C1)CC2=NNC(=S)O2
InChI
InChI=1S/C9H8N2OS/c13-9-11-10-8(12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)
InChIKey
ARGIBMBTIISQNH-UHFFFAOYSA-N
Compound name
5-benzyl-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

32
Patents

192.03574 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 137.1
[M+Na]+ 215.024958 147.7
[M-H]- 191.028464 141.5
[M+NH4]+ 210.069563 154.7
[M+K]+ 230.998898 144.1
[M+H-H2O]+ 175.033000 130.5
[M+HCOO]- 237.033941 154.6
[M+CH3COO]- 251.049591 150.7
[M+Na-2H]- 213.010406 141.2
[M]+ 192.03519142 138.4
[M]- 192.03628858 138.4
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