CID 14477562

Schembl32668936

Structural Information

Molecular Formula

C₁₆H₁₈ClNO₅S

SMILES

CC(C1C(N(C1=O)CC(=O)O)C(C)C(=O)SC2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C16H18ClNO5S/c1-8(16(23)24-11-5-3-10(17)4-6-11)14-13(9(2)19)15(22)18(14)7-12(20)21/h3-6,8-9,13-14,19H,7H2,1-2H3,(H,20,21)

InChIKey

ISAYZZOEKGGMMA-UHFFFAOYSA-N

Compound name

2-[2-[1-(4-chlorophenyl)sulfanyl-1-oxopropan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 371.05942 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]+	372.066696	177.6
[M+Na]+	394.048638	181.0
[M-H]-	370.052144	179.5
[M+NH4]+	389.093243	181.6
[M+K]+	410.022578	180.0
[M+H-H2O]+	354.056680	165.3
[M+HCOO]-	416.057621	181.5
[M+CH3COO]-	430.073271	213.7
[M+Na-2H]-	392.034086	171.1
[M]+	371.05887142	190.2
[M]-	371.05996858	190.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.