CID 16727931

Chembl376481

Structural Information

Molecular Formula
C20H17NO4S
SMILES
CCOC(=O)CSC1=C(C(=O)C2=CC=CC=C2C1=O)NC3=CC=CC=C3
InChI
InChI=1S/C20H17NO4S/c1-2-25-16(22)12-26-20-17(21-13-8-4-3-5-9-13)18(23)14-10-6-7-11-15(14)19(20)24/h3-11,21H,2,12H2,1H3
InChIKey
XIVOFORJYLWKQI-UHFFFAOYSA-N
Compound name
ethyl 2-(3-anilino-1,4-dioxonaphthalen-2-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.08783 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09511 183.6
[M+Na]+ 390.07705 190.6
[M-H]- 366.08055 190.9
[M+NH4]+ 385.12165 196.9
[M+K]+ 406.05099 185.4
[M+H-H2O]+ 350.08509 175.1
[M+HCOO]- 412.08603 200.4
[M+CH3COO]- 426.10168 217.5
[M+Na-2H]- 388.06250 185.4
[M]+ 367.08728 188.1
[M]- 367.08838 188.1
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.