CID 690198

306936-90-3

Structural Information

Molecular Formula
C12H14N2OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)O2
InChI
InChI=1S/C12H14N2OS/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(16)15-10/h4-7H,1-3H3,(H,14,16)
InChIKey
ATIYHEZPBLMRNI-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

234.08269 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08997 152.1
[M+Na]+ 257.07191 162.6
[M-H]- 233.07541 156.7
[M+NH4]+ 252.11651 168.5
[M+K]+ 273.04585 158.8
[M+H-H2O]+ 217.07995 145.8
[M+HCOO]- 279.08089 167.0
[M+CH3COO]- 293.09654 185.7
[M+Na-2H]- 255.05736 154.8
[M]+ 234.08214 154.3
[M]- 234.08324 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe