CID 11129280

Carboxin m6

Structural Information

Molecular Formula

C₁₂H₁₃NO₄S

SMILES

CC(=O)OCCSC(=O)C(=O)NC1=CC=CC=C1

InChI

InChI=1S/C12H13NO4S/c1-9(14)17-7-8-18-12(16)11(15)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15)

InChIKey

OPSSOPWSPWUZME-UHFFFAOYSA-N

Compound name

2-(2-anilino-2-oxoacetyl)sulfanylethyl acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 267.05652 Da
Monoisotopic Mass: 1.8
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]+	268.06380	160.1
[M+Na]+	290.04574	165.2
[M-H]-	266.04924	163.3
[M+NH4]+	285.09034	176.3
[M+K]+	306.01968	163.2
[M+H-H2O]+	250.05378	153.0
[M+HCOO]-	312.05472	177.7
[M+CH3COO]-	326.07037	194.5
[M+Na-2H]-	288.03119	160.7
[M]+	267.05597	163.8
[M]-	267.05707	163.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.