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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01393 162.5
[M+Na]+ 332.99587 172.6
[M-H]- 308.99937 167.6
[M+NH4]+ 328.04047 180.3
[M+K]+ 348.96981 167.6
[M+H-H2O]+ 293.00391 157.7
[M+HCOO]- 355.00485 174.6
[M+CH3COO]- 369.02050 202.2
[M+Na-2H]- 330.98132 163.9
[M]+ 310.00610 170.5
[M]- 310.00720 170.5
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.