CID 167430

15777-44-3

Structural Information

Molecular Formula

C₈H₁₂ClN₃OS

SMILES

CCCCC1=NN=C(S1)NC(=O)CCl

InChI

InChI=1S/C8H12ClN3OS/c1-2-3-4-7-11-12-8(14-7)10-6(13)5-9/h2-5H2,1H3,(H,10,12,13)

InChIKey

SEJIXCOQUMLMFB-UHFFFAOYSA-N

Compound name

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-chloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.03896 Da
Monoisotopic Mass: 2.2
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]+	234.04624	149.2
[M+Na]+	256.02818	158.0
[M-H]-	232.03168	150.5
[M+NH4]+	251.07278	167.6
[M+K]+	272.00212	154.0
[M+H-H2O]+	216.03622	142.6
[M+HCOO]-	278.03716	162.7
[M+CH3COO]-	292.05281	188.5
[M+Na-2H]-	254.01363	150.1
[M]+	233.03841	153.9
[M]-	233.03951	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.