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]+ 193.04302 136.8
[M+Na]+ 215.02496 147.7
[M-H]- 191.02846 142.6
[M+NH4]+ 210.06956 155.2
[M+K]+ 230.99890 145.6
[M+H-H2O]+ 175.03300 129.9
[M+HCOO]- 237.03394 155.7
[M+CH3COO]- 251.04959 151.2
[M+Na-2H]- 213.01041 141.5
[M]+ 192.03519 140.7
[M]- 192.03629 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