CID 506838

106184-17-2

Structural Information

Molecular Formula

C₁₇H₁₅NO₂S

SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3

InChI

InChI=1S/C17H15NO2S/c1-2-20-17(19)15-16(21-12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-15/h3-11,18H,2H2,1H3

InChIKey

QLGKDEPKENNHHT-UHFFFAOYSA-N

Compound name

ethyl 3-phenylsulfanyl-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3
Patents: 297.08234 Da
Monoisotopic Mass: 4.7
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]+	298.08962	167.6
[M+Na]+	320.07156	177.2
[M-H]-	296.07506	173.4
[M+NH4]+	315.11616	184.5
[M+K]+	336.04550	171.3
[M+H-H2O]+	280.07960	160.6
[M+HCOO]-	342.08054	185.0
[M+CH3COO]-	356.09619	179.5
[M+Na-2H]-	318.05701	169.8
[M]+	297.08179	172.2
[M]-	297.08289	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe