CID 16727936

Chembl222621

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

CCOC(=O)C(C)SC1=C(C(=O)C2=CC=CC=C2C1=O)N

InChI

InChI=1S/C15H15NO4S/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,3,16H2,1-2H3

InChIKey

YMHKSLOTGLIOAT-UHFFFAOYSA-N

Compound name

ethyl 2-(3-amino-1,4-dioxonaphthalen-2-yl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 305.07217 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.079446	166.6
[M+Na]+	328.061388	174.1
[M-H]-	304.064894	170.6
[M+NH4]+	323.105993	182.7
[M+K]+	344.035328	170.6
[M+H-H2O]+	288.069430	160.1
[M+HCOO]-	350.070371	181.8
[M+CH3COO]-	364.086021	207.0
[M+Na-2H]-	326.046836	166.2
[M]+	305.07162142	170.4
[M]-	305.07271858	170.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.