CID 607860

4,4,4-trifluoro-3-(1h-indol-3-yl)butanoic acid

Structural Information

Molecular Formula
C12H10F3NO2
SMILES
C1=CC=C2C(=C1)C(=CN2)C(CC(=O)O)C(F)(F)F
InChI
InChI=1S/C12H10F3NO2/c13-12(14,15)9(5-11(17)18)8-6-16-10-4-2-1-3-7(8)10/h1-4,6,9,16H,5H2,(H,17,18)
InChIKey
RJIJUJRAERDEMV-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-(1H-indol-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

257.06638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.073656 152.2
[M+Na]+ 280.055598 160.9
[M-H]- 256.059104 149.3
[M+NH4]+ 275.100203 169.1
[M+K]+ 296.029538 156.2
[M+H-H2O]+ 240.063640 144.0
[M+HCOO]- 302.064581 167.3
[M+CH3COO]- 316.080231 188.9
[M+Na-2H]- 278.041046 155.5
[M]+ 257.06583142 148.2
[M]- 257.06692858 148.2
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