CID 16051784

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

Structural Information

Molecular Formula
C15H15ClF3NO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)CCCC(F)(F)F
InChI
InChI=1S/C15H15ClF3NO4S/c1-2-24-14(21)12-13(10-8-9(16)4-5-11(10)20-12)25(22,23)7-3-6-15(17,18)19/h4-5,8,20H,2-3,6-7H2,1H3
InChIKey
WSCKHHJEAXQUTI-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(4,4,4-trifluorobutylsulfonyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

397.03625 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04353 183.4
[M+Na]+ 420.02547 194.4
[M-H]- 396.02897 182.5
[M+NH4]+ 415.07007 197.5
[M+K]+ 435.99941 187.8
[M+H-H2O]+ 380.03351 176.3
[M+HCOO]- 442.03445 189.7
[M+CH3COO]- 456.05010 211.5
[M+Na-2H]- 418.01092 184.3
[M]+ 397.03570 189.2
[M]- 397.03680 189.2
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

patents stripe