CID 23237332

Ethyl 4,4,4-trifluoro-3-hydroxy-3-(1h-indol-3-yl)butanoate

Structural Information

Molecular Formula
C14H14F3NO3
SMILES
CCOC(=O)CC(C1=CNC2=CC=CC=C21)(C(F)(F)F)O
InChI
InChI=1S/C14H14F3NO3/c1-2-21-12(19)7-13(20,14(15,16)17)10-8-18-11-6-4-3-5-9(10)11/h3-6,8,18,20H,2,7H2,1H3
InChIKey
MSMDWJHFVJEJFH-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

301.0926 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09988 165.3
[M+Na]+ 324.08182 173.7
[M-H]- 300.08532 162.3
[M+NH4]+ 319.12642 180.6
[M+K]+ 340.05576 169.2
[M+H-H2O]+ 284.08986 157.2
[M+HCOO]- 346.09080 179.3
[M+CH3COO]- 360.10645 195.9
[M+Na-2H]- 322.06727 169.9
[M]+ 301.09205 163.5
[M]- 301.09315 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe