CID 3000950

Uc20

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₃S

SMILES

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C3CC3

InChI

InChI=1S/C18H18ClNO3S/c1-10(12-3-4-12)23-18(21)15-9-13(5-6-16(15)19)20-17(24)14-7-8-22-11(14)2/h5-10,12H,3-4H2,1-2H3,(H,20,24)

InChIKey

SQEXNUNPTRMKMI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 33
Patents: 363.06958 Da
Monoisotopic Mass: 4.5
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]+	364.07686	173.3
[M+Na]+	386.05880	181.8
[M-H]-	362.06230	184.5
[M+NH4]+	381.10340	183.0
[M+K]+	402.03274	177.1
[M+H-H2O]+	346.06684	167.4
[M+HCOO]-	408.06778	186.4
[M+CH3COO]-	422.08343	215.7
[M+Na-2H]-	384.04425	171.2
[M]+	363.06903	182.1
[M]-	363.07013	182.1

Literature stripe

literature stripe

Patent stripe

patents stripe