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 156.7
[M+Na]+ 294.07122 166.4
[M-H]- 270.07472 155.5
[M+NH4]+ 289.11582 174.2
[M+K]+ 310.04516 162.4
[M+H-H2O]+ 254.07926 148.4
[M+HCOO]- 316.08020 173.0
[M+CH3COO]- 330.09585 194.9
[M+Na-2H]- 292.05667 159.2
[M]+ 271.08145 155.3
[M]- 271.08255 155.3
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