CID 4715405

202584-20-1

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

COC(=O)C1=CC2=C(N1)C=C(C=C2)SC

InChI

InChI=1S/C11H11NO2S/c1-14-11(13)10-5-7-3-4-8(15-2)6-9(7)12-10/h3-6,12H,1-2H3

InChIKey

WIDPUEXDDQAFTO-UHFFFAOYSA-N

Compound name

methyl 6-methylsulfanyl-1H-indole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 221.05106 Da
Monoisotopic Mass: 3.0
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]+	222.058336	146.1
[M+Na]+	244.040278	156.9
[M-H]-	220.043784	149.2
[M+NH4]+	239.084883	166.6
[M+K]+	260.014218	152.9
[M+H-H2O]+	204.048320	140.7
[M+HCOO]-	266.049261	163.9
[M+CH3COO]-	280.064911	183.9
[M+Na-2H]-	242.025726	148.8
[M]+	221.05051142	151.1
[M]-	221.05160858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe