CID 465111

Chembl294325

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂S

SMILES

CN(C)C(=O)OC1=NSN=C1C2=CC=CC=C2

InChI

InChI=1S/C11H11N3O2S/c1-14(2)11(15)16-10-9(12-17-13-10)8-6-4-3-5-7-8/h3-7H,1-2H3

InChIKey

XYDNQYHHOVROME-UHFFFAOYSA-N

Compound name

(4-phenyl-1,2,5-thiadiazol-3-yl) N,N-dimethylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 249.0572 Da
Monoisotopic Mass: 2.1
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]+	250.06448	153.8
[M+Na]+	272.04642	162.4
[M-H]-	248.04992	160.1
[M+NH4]+	267.09102	171.1
[M+K]+	288.02036	160.6
[M+H-H2O]+	232.05446	145.6
[M+HCOO]-	294.05540	173.5
[M+CH3COO]-	308.07105	194.1
[M+Na-2H]-	270.03187	155.8
[M]+	249.05665	158.3
[M]-	249.05775	158.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.