CID 3656087

Methyl 3,3,3-trifluoro-2-(2-methyl-1h-indol-3-yl)propanoate

Structural Information

Molecular Formula
C13H12F3NO2
SMILES
CC1=C(C2=CC=CC=C2N1)C(C(=O)OC)C(F)(F)F
InChI
InChI=1S/C13H12F3NO2/c1-7-10(8-5-3-4-6-9(8)17-7)11(12(18)19-2)13(14,15)16/h3-6,11,17H,1-2H3
InChIKey
POTFRHSHVKKOPG-UHFFFAOYSA-N
Compound name
methyl 3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

271.082 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08928 160.7
[M+Na]+ 294.07122 169.0
[M+NH4]+ 289.11582 165.2
[M+K]+ 310.04516 166.4
[M-H]- 270.07472 156.1
[M+Na-2H]- 292.05667 162.7
[M]+ 271.08145 160.1
[M]- 271.08255 160.1
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