CID 137637

2557-70-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

99
Patents

163.0245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.031776 126.9
[M+Na]+ 186.013718 135.6
[M-H]- 162.017224 124.2
[M+NH4]+ 181.058323 147.1
[M+K]+ 201.987658 133.3
[M+H-H2O]+ 146.021760 119.1
[M+HCOO]- 208.022701 145.0
[M+CH3COO]- 222.038351 172.2
[M+Na-2H]- 183.999166 131.6
[M]+ 163.02395142 121.0
[M]- 163.02504858 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

patents stripe