CID 16727929

Chembl374013

Structural Information

Molecular Formula
C15H13ClO4S
SMILES
CCOC(=O)C(C)SC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C15H13ClO4S/c1-3-20-15(19)8(2)21-14-11(16)12(17)9-6-4-5-7-10(9)13(14)18/h4-8H,3H2,1-2H3
InChIKey
AGHHCOMITRGOLQ-UHFFFAOYSA-N
Compound name
ethyl 2-(3-chloro-1,4-dioxonaphthalen-2-yl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.0223 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.029576 166.4
[M+Na]+ 347.011518 175.6
[M-H]- 323.015024 171.3
[M+NH4]+ 342.056123 183.5
[M+K]+ 362.985458 171.0
[M+H-H2O]+ 307.019560 161.5
[M+HCOO]- 369.020501 177.1
[M+CH3COO]- 383.036151 206.0
[M+Na-2H]- 344.996966 166.3
[M]+ 324.02175142 174.2
[M]- 324.02284858 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.