CID 14890897

130408-89-8

Structural Information

Molecular Formula
C6H4F3NO
SMILES
C1=CNC=C1C(=O)C(F)(F)F
InChI
InChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-1-2-10-3-4/h1-3,10H
InChIKey
RJDXBZJGMUWDDH-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.0245 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03178 126.9
[M+Na]+ 186.01372 135.6
[M-H]- 162.01722 124.2
[M+NH4]+ 181.05832 147.1
[M+K]+ 201.98766 133.3
[M+H-H2O]+ 146.02176 119.1
[M+HCOO]- 208.02270 145.0
[M+CH3COO]- 222.03835 172.2
[M+Na-2H]- 183.99917 131.6
[M]+ 163.02395 121.0
[M]- 163.02505 121.0
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

No patent data available for this compound.