CID 2103958

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

Structural Information

Molecular Formula
C10H10N2OS
SMILES
CC1=C(C=C(C=C1)C2=NNC(=S)O2)C
InChI
InChI=1S/C10H10N2OS/c1-6-3-4-8(5-7(6)2)9-11-12-10(14)13-9/h3-5H,1-2H3,(H,12,14)
InChIKey
ZKMQIPCAKYEHCX-UHFFFAOYSA-N
Compound name
5-(3,4-dimethylphenyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

206.05139 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.05867 143.6
[M+Na]+ 229.04061 158.0
[M+NH4]+ 224.08521 152.0
[M+K]+ 245.01455 151.4
[M-H]- 205.04411 147.7
[M+Na-2H]- 227.02606 150.1
[M]+ 206.05084 147.4
[M]- 206.05194 147.4
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