CID 16050541

Ethyl 5-chloro-3-(2,2,2-trifluoroethylsulfanyl)-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C13H11ClF3NO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SCC(F)(F)F
InChI
InChI=1S/C13H11ClF3NO2S/c1-2-20-12(19)10-11(21-6-13(15,16)17)8-5-7(14)3-4-9(8)18-10/h3-5,18H,2,6H2,1H3
InChIKey
MJTBOAQAQRHUDD-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(2,2,2-trifluoroethylsulfanyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

337.0151 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.02238 167.8
[M+Na]+ 360.00432 179.5
[M-H]- 336.00782 166.9
[M+NH4]+ 355.04892 184.6
[M+K]+ 375.97826 172.6
[M+H-H2O]+ 320.01236 160.6
[M+HCOO]- 382.01330 175.6
[M+CH3COO]- 396.02895 202.5
[M+Na-2H]- 357.98977 167.9
[M]+ 337.01455 172.1
[M]- 337.01565 172.1
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

patents stripe