CID 4141840

2-fluoroethyl 4,4,4-trifluoro-3-(1h-indol-3-yl)butanoate

Structural Information

Molecular Formula
C14H13F4NO2
SMILES
C1=CC=C2C(=C1)C(=CN2)C(CC(=O)OCCF)C(F)(F)F
InChI
InChI=1S/C14H13F4NO2/c15-5-6-21-13(20)7-11(14(16,17)18)10-8-19-12-4-2-1-3-9(10)12/h1-4,8,11,19H,5-7H2
InChIKey
KMDRRNMWZJYKSS-UHFFFAOYSA-N
Compound name
2-fluoroethyl 4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.08823 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09551 164.4
[M+Na]+ 326.07745 172.8
[M-H]- 302.08095 161.2
[M+NH4]+ 321.12205 180.2
[M+K]+ 342.05139 168.0
[M+H-H2O]+ 286.08549 154.5
[M+HCOO]- 348.08643 179.3
[M+CH3COO]- 362.10208 199.5
[M+Na-2H]- 324.06290 166.4
[M]+ 303.08768 161.7
[M]- 303.08878 161.7
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.