CID 2783390

539855-70-4

Structural Information

Molecular Formula
C9H8F3NO2
SMILES
C1=CC(=NC=C1CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKey
BMMLLDYJLFQFJS-UHFFFAOYSA-N
Compound name
3-[6-(trifluoromethyl)pyridin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

219.05072 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.05800 142.1
[M+Na]+ 242.03994 150.6
[M-H]- 218.04344 139.3
[M+NH4]+ 237.08454 158.5
[M+K]+ 258.01388 147.7
[M+H-H2O]+ 202.04798 133.5
[M+HCOO]- 264.04892 158.7
[M+CH3COO]- 278.06457 184.4
[M+Na-2H]- 240.02539 146.8
[M]+ 219.05017 138.4
[M]- 219.05127 138.4
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