CID 5709645

(2e)-3-[6-(trifluoromethyl)pyridin-3-yl]propenoic acid

Structural Information

Molecular Formula
C9H6F3NO2
SMILES
C1=CC(=NC=C1/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1-5H,(H,14,15)/b4-2+
InChIKey
ATQAZNAOJJOPTL-DUXPYHPUSA-N
Compound name
(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

217.03506 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.042336 140.9
[M+Na]+ 240.024278 149.8
[M-H]- 216.027784 138.2
[M+NH4]+ 235.068883 157.4
[M+K]+ 255.998218 146.3
[M+H-H2O]+ 200.032320 132.4
[M+HCOO]- 262.033261 157.7
[M+CH3COO]- 276.048911 182.8
[M+Na-2H]- 238.009726 145.7
[M]+ 217.03451142 136.4
[M]- 217.03560858 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe