CID 3726295

Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1h-indol-3-yl)propanoate

Structural Information

Molecular Formula
C13H12F3NO3
SMILES
CCOC(=O)C(C1=CNC2=CC=CC=C21)(C(F)(F)F)O
InChI
InChI=1S/C13H12F3NO3/c1-2-20-11(18)12(19,13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,17,19H,2H2,1H3
InChIKey
CYSKFJCLFAQXJX-UHFFFAOYSA-N
Compound name
ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

287.07693 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08421 160.5
[M+Na]+ 310.06615 169.4
[M-H]- 286.06965 157.8
[M+NH4]+ 305.11075 176.5
[M+K]+ 326.04009 165.2
[M+H-H2O]+ 270.07419 152.7
[M+HCOO]- 332.07513 174.9
[M+CH3COO]- 346.09078 192.9
[M+Na-2H]- 308.05160 165.7
[M]+ 287.07638 158.4
[M]- 287.07748 158.4
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