CID 16050542

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

Structural Information

Molecular Formula
C14H13ClF3NO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SCCC(F)(F)F
InChI
InChI=1S/C14H13ClF3NO2S/c1-2-21-13(20)11-12(22-6-5-14(16,17)18)9-7-8(15)3-4-10(9)19-11/h3-4,7,19H,2,5-6H2,1H3
InChIKey
CCXZRGQNOVLFOS-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(3,3,3-trifluoropropylsulfanyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

351.03076 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03804 172.4
[M+Na]+ 374.01998 183.6
[M-H]- 350.02348 171.3
[M+NH4]+ 369.06458 188.6
[M+K]+ 389.99392 176.5
[M+H-H2O]+ 334.02802 165.0
[M+HCOO]- 396.02896 179.8
[M+CH3COO]- 410.04461 205.5
[M+Na-2H]- 372.00543 172.0
[M]+ 351.03021 177.0
[M]- 351.03131 177.0
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