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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.