CID 16727928

Chembl386004

Structural Information

Molecular Formula

C₁₄H₁₁ClO₄S

SMILES

CCOC(=O)CSC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C14H11ClO4S/c1-2-19-10(16)7-20-14-11(15)12(17)8-5-3-4-6-9(8)13(14)18/h3-6H,2,7H2,1H3

InChIKey

HHTHRBMKXICFRN-UHFFFAOYSA-N

Compound name

ethyl 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 310.00665 Da
Monoisotopic Mass: 3.3
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]+	311.013926	162.5
[M+Na]+	332.995868	172.6
[M-H]-	308.999374	167.6
[M+NH4]+	328.040473	180.3
[M+K]+	348.969808	167.6
[M+H-H2O]+	293.003910	157.7
[M+HCOO]-	355.004851	174.6
[M+CH3COO]-	369.020501	202.2
[M+Na-2H]-	330.981316	163.9
[M]+	310.00610142	170.5
[M]-	310.00719858	170.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.