CID 21698499

6-(2,2,2-trifluoroethoxy)nicotinaldehyde

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
C1=CC(=NC=C1C=O)OCC(F)(F)F
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-14-7-2-1-6(4-13)3-12-7/h1-4H,5H2
InChIKey
XKOBNYABZGUMQN-UHFFFAOYSA-N
Compound name
6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

205.03506 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.042336 137.0
[M+Na]+ 228.024278 146.7
[M-H]- 204.027784 135.7
[M+NH4]+ 223.068883 154.8
[M+K]+ 243.998218 144.4
[M+H-H2O]+ 188.032320 128.2
[M+HCOO]- 250.033261 156.5
[M+CH3COO]- 264.048911 183.1
[M+Na-2H]- 226.009726 144.0
[M]+ 205.03451142 135.5
[M]- 205.03560858 135.5
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