CID 22115334

896137-18-1

Structural Information

Molecular Formula
C7H4F3NO
SMILES
C1=CN=CC=C1C(=O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-4H
InChIKey
YUBMJOFVCVUVPX-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-pyridin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

175.0245 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.031776 129.3
[M+Na]+ 198.013718 138.2
[M-H]- 174.017224 127.9
[M+NH4]+ 193.058323 148.0
[M+K]+ 213.987658 136.2
[M+H-H2O]+ 158.021760 120.8
[M+HCOO]- 220.022701 147.9
[M+CH3COO]- 234.038351 177.8
[M+Na-2H]- 195.999166 136.3
[M]+ 175.02395142 124.9
[M]- 175.02504858 124.9
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