CID 607860

153233-36-4

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

14
Patents

257.06638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07366 152.2
[M+Na]+ 280.05560 160.9
[M-H]- 256.05910 149.3
[M+NH4]+ 275.10020 169.1
[M+K]+ 296.02954 156.2
[M+H-H2O]+ 240.06364 144.0
[M+HCOO]- 302.06458 167.3
[M+CH3COO]- 316.08023 188.9
[M+Na-2H]- 278.04105 155.5
[M]+ 257.06583 148.2
[M]- 257.06693 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