CID 3033665

1,3,4-oxadiazole-2-thiol, 5-(1-methyl-1-(m-tolyloxy)ethyl)-

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CC1=CC(=CC=C1)OC(C)(C)C2=NNC(=S)O2
InChI
InChI=1S/C12H14N2O2S/c1-8-5-4-6-9(7-8)16-12(2,3)10-13-14-11(17)15-10/h4-7H,1-3H3,(H,14,17)
InChIKey
RSWXZWLOSMUIIN-UHFFFAOYSA-N
Compound name
5-[2-(3-methylphenoxy)propan-2-yl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 155.4
[M+Na]+ 273.06682 165.6
[M-H]- 249.07032 159.9
[M+NH4]+ 268.11142 170.8
[M+K]+ 289.04076 162.2
[M+H-H2O]+ 233.07486 148.8
[M+HCOO]- 295.07580 170.5
[M+CH3COO]- 309.09145 188.4
[M+Na-2H]- 271.05227 158.2
[M]+ 250.07705 159.0
[M]- 250.07815 159.0
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

No patent data available for this compound.