CID 16050544

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

Structural Information

Molecular Formula
C14H11ClF5NO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SCC(C(F)(F)F)(F)F
InChI
InChI=1S/C14H11ClF5NO2S/c1-2-23-12(22)10-11(24-6-13(16,17)14(18,19)20)8-5-7(15)3-4-9(8)21-10/h3-5,21H,2,6H2,1H3
InChIKey
YDZHQPYXIOJVSD-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(2,2,3,3,3-pentafluoropropylsulfanyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

387.01193 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01921 177.2
[M+Na]+ 410.00115 188.7
[M-H]- 386.00465 173.7
[M+NH4]+ 405.04575 191.8
[M+K]+ 425.97509 181.4
[M+H-H2O]+ 370.00919 168.4
[M+HCOO]- 432.01013 181.1
[M+CH3COO]- 446.02578 211.4
[M+Na-2H]- 407.98660 177.0
[M]+ 387.01138 178.9
[M]- 387.01248 178.9
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