CID 3033667

1,3,4-oxadiazole-2-thiol, 5-(1-(4-chloro-m-tolyloxy)-1-methylethyl)-

Structural Information

Molecular Formula
C12H13ClN2O2S
SMILES
CC1=C(C=CC(=C1)OC(C)(C)C2=NNC(=S)O2)Cl
InChI
InChI=1S/C12H13ClN2O2S/c1-7-6-8(4-5-9(7)13)17-12(2,3)10-14-15-11(18)16-10/h4-6H,1-3H3,(H,15,18)
InChIKey
LDPOJGCAZSIAKG-UHFFFAOYSA-N
Compound name
5-[2-(4-chloro-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

284.03864 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.04592 162.0
[M+Na]+ 307.02786 173.5
[M-H]- 283.03136 166.8
[M+NH4]+ 302.07246 177.2
[M+K]+ 323.00180 168.6
[M+H-H2O]+ 267.03590 156.1
[M+HCOO]- 329.03684 172.3
[M+CH3COO]- 343.05249 193.3
[M+Na-2H]- 305.01331 163.7
[M]+ 284.03809 167.8
[M]- 284.03919 167.8
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.