CID 3790930

156306-36-4

Structural Information

Molecular Formula
C14H14F3NO2
SMILES
CCOC(=O)CC(C1=CNC2=CC=CC=C21)C(F)(F)F
InChI
InChI=1S/C14H14F3NO2/c1-2-20-13(19)7-11(14(15,16)17)10-8-18-12-6-4-3-5-9(10)12/h3-6,8,11,18H,2,7H2,1H3
InChIKey
FRQPODIGUPDTBK-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.09766 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10494 161.9
[M+Na]+ 308.08688 170.2
[M-H]- 284.09038 160.0
[M+NH4]+ 303.13148 178.5
[M+K]+ 324.06082 165.9
[M+H-H2O]+ 268.09492 153.0
[M+HCOO]- 330.09586 177.8
[M+CH3COO]- 344.11151 196.7
[M+Na-2H]- 306.07233 164.5
[M]+ 285.09711 160.4
[M]- 285.09821 160.4
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

No patent data available for this compound.