CID 58957163

(5-phenyl-1,3,4-oxadiazol-2-yl)methanethiol

Structural Information

Molecular Formula
C9H8N2OS
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)CS
InChI
InChI=1S/C9H8N2OS/c13-6-8-10-11-9(12-8)7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKey
ABLKJQSRTZOZJH-UHFFFAOYSA-N
Compound name
(5-phenyl-1,3,4-oxadiazol-2-yl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

192.03574 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 136.8
[M+Na]+ 215.024958 147.7
[M-H]- 191.028464 142.6
[M+NH4]+ 210.069563 155.2
[M+K]+ 230.998898 145.6
[M+H-H2O]+ 175.033000 129.9
[M+HCOO]- 237.033941 155.7
[M+CH3COO]- 251.049591 151.2
[M+Na-2H]- 213.010406 141.5
[M]+ 192.03519142 140.7
[M]- 192.03628858 140.7
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