CID 3000960

Uc-81

Structural Information

Molecular Formula

C₁₉H₂₀ClNO₃S

SMILES

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCCC3

InChI

InChI=1S/C19H20ClNO3S/c1-12-15(9-10-23-12)18(25)21-13-7-8-17(20)16(11-13)19(22)24-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,21,25)

InChIKey

YETSSBYWJQOUJZ-UHFFFAOYSA-N

Compound name

cyclohexyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 377.08524 Da
Monoisotopic Mass: 5.1
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]+	378.09252	189.7
[M+Na]+	400.07446	195.3
[M-H]-	376.07796	199.8
[M+NH4]+	395.11906	203.1
[M+K]+	416.04840	190.7
[M+H-H2O]+	360.08250	183.1
[M+HCOO]-	422.08344	200.0
[M+CH3COO]-	436.09909	214.5
[M+Na-2H]-	398.05991	186.3
[M]+	377.08469	191.9
[M]-	377.08579	191.9

Literature stripe

literature stripe

Patent stripe

patents stripe