CID 13452878

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

Structural Information

Molecular Formula
C10H10N2OS
SMILES
C1=CC=C(C=C1)CCC2=NNC(=S)O2
InChI
InChI=1S/C10H10N2OS/c14-10-12-11-9(13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)
InChIKey
LWFLSIYQAROQEJ-UHFFFAOYSA-N
Compound name
5-(2-phenylethyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

206.05139 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.05867 141.5
[M+Na]+ 229.04061 151.7
[M-H]- 205.04411 145.7
[M+NH4]+ 224.08521 158.5
[M+K]+ 245.01455 147.9
[M+H-H2O]+ 189.04865 134.7
[M+HCOO]- 251.04959 158.7
[M+CH3COO]- 265.06524 154.7
[M+Na-2H]- 227.02606 145.2
[M]+ 206.05084 143.2
[M]- 206.05194 143.2
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