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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.05867	141.7
[M+Na]+	229.04061	153.6
[M-H]-	205.04411	146.7
[M+NH4]+	224.08521	159.3
[M+K]+	245.01455	149.7
[M+H-H2O]+	189.04865	135.4
[M+HCOO]-	251.04959	158.8
[M+CH3COO]-	265.06524	155.6
[M+Na-2H]-	227.02606	143.9
[M]+	206.05084	144.2
[M]-	206.05194	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe