CID 16050543

Ethyl 5-chloro-3-(4,4,4-trifluorobutylsulfanyl)-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C15H15ClF3NO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SCCCC(F)(F)F
InChI
InChI=1S/C15H15ClF3NO2S/c1-2-22-14(21)12-13(23-7-3-6-15(17,18)19)10-8-9(16)4-5-11(10)20-12/h4-5,8,20H,2-3,6-7H2,1H3
InChIKey
LDAFRUVXRXNKCM-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(4,4,4-trifluorobutylsulfanyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

365.04642 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05370 177.0
[M+Na]+ 388.03564 187.7
[M-H]- 364.03914 175.6
[M+NH4]+ 383.08024 192.6
[M+K]+ 404.00958 180.4
[M+H-H2O]+ 348.04368 169.3
[M+HCOO]- 410.04462 184.1
[M+CH3COO]- 424.06027 208.4
[M+Na-2H]- 386.02109 176.1
[M]+ 365.04587 181.9
[M]- 365.04697 181.9
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