CID 745316

5-(4-bromophenyl)-1,3,4-oxadiazole-2-thiol

Structural Information

Molecular Formula
C8H5BrN2OS
SMILES
C1=CC(=CC=C1C2=NNC(=S)O2)Br
InChI
InChI=1S/C8H5BrN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey
IAUFUSRGSRXPQY-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

255.9306 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.937876 135.8
[M+Na]+ 278.919818 151.0
[M-H]- 254.923324 143.5
[M+NH4]+ 273.964423 155.2
[M+K]+ 294.893758 139.3
[M+H-H2O]+ 238.927860 136.5
[M+HCOO]- 300.928801 152.0
[M+CH3COO]- 314.944451 151.9
[M+Na-2H]- 276.905266 141.9
[M]+ 255.93005142 156.2
[M]- 255.93114858 156.2
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