CID 16727935

Chembl387360

Structural Information

Molecular Formula
C17H19NO5S
SMILES
CCOC(=O)C(C)SC1=C(C(=O)C2=CC=CC=C2C1=O)NCCO
InChI
InChI=1S/C17H19NO5S/c1-3-23-17(22)10(2)24-16-13(18-8-9-19)14(20)11-6-4-5-7-12(11)15(16)21/h4-7,10,18-19H,3,8-9H2,1-2H3
InChIKey
CDQCJHLXAWSPFA-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(2-hydroxyethylamino)-1,4-dioxonaphthalen-2-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.0984 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10568 177.7
[M+Na]+ 372.08762 183.5
[M-H]- 348.09112 180.3
[M+NH4]+ 367.13222 191.3
[M+K]+ 388.06156 179.8
[M+H-H2O]+ 332.09566 170.8
[M+HCOO]- 394.09660 191.5
[M+CH3COO]- 408.11225 213.4
[M+Na-2H]- 370.07307 177.2
[M]+ 349.09785 182.8
[M]- 349.09895 182.8
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.