CID 16727933

Chembl376009

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CCOC(=O)CSC1=C(C(=O)C2=CC=CC=C2C1=O)NCC(C)C
InChI
InChI=1S/C18H21NO4S/c1-4-23-14(20)10-24-18-15(19-9-11(2)3)16(21)12-7-5-6-8-13(12)17(18)22/h5-8,11,19H,4,9-10H2,1-3H3
InChIKey
VDRDKILADKMDPE-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(2-methylpropylamino)-1,4-dioxonaphthalen-2-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.11914 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 179.3
[M+Na]+ 370.10836 185.4
[M-H]- 346.11186 183.2
[M+NH4]+ 365.15296 193.9
[M+K]+ 386.08230 181.6
[M+H-H2O]+ 330.11640 172.1
[M+HCOO]- 392.11734 194.1
[M+CH3COO]- 406.13299 216.4
[M+Na-2H]- 368.09381 178.5
[M]+ 347.11859 185.1
[M]- 347.11969 185.1
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.