CID 3074724

160893-95-8

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂S

SMILES

CC1=NN=C(S1)NC2=C(CCCC2)C(=O)O

InChI

InChI=1S/C10H13N3O2S/c1-6-12-13-10(16-6)11-8-5-3-2-4-7(8)9(14)15/h2-5H2,1H3,(H,11,13)(H,14,15)

InChIKey

PNBIMFZPQSYRHT-UHFFFAOYSA-N

Compound name

2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.07285 Da
Monoisotopic Mass: 2.5
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]+	240.080126	151.3
[M+Na]+	262.062068	158.4
[M-H]-	238.065574	154.3
[M+NH4]+	257.106673	167.6
[M+K]+	278.036008	154.9
[M+H-H2O]+	222.070110	143.9
[M+HCOO]-	284.071051	166.4
[M+CH3COO]-	298.086701	188.5
[M+Na-2H]-	260.047516	151.6
[M]+	239.07230142	150.1
[M]-	239.07339858	150.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.