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]+ 325.02958 166.4
[M+Na]+ 347.01152 175.6
[M-H]- 323.01502 171.3
[M+NH4]+ 342.05612 183.5
[M+K]+ 362.98546 171.0
[M+H-H2O]+ 307.01956 161.5
[M+HCOO]- 369.02050 177.1
[M+CH3COO]- 383.03615 206.0
[M+Na-2H]- 344.99697 166.3
[M]+ 324.02175 174.2
[M]- 324.02285 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.