CID 84498

1,1,1-trifluoro-3-(2-thienyl)acetone

Structural Information

Molecular Formula
C7H5F3OS
SMILES
C1=CSC(=C1)CC(=O)C(F)(F)F
InChI
InChI=1S/C7H5F3OS/c8-7(9,10)6(11)4-5-2-1-3-12-5/h1-3H,4H2
InChIKey
NBKNXYCQJHKJEU-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-thiophen-2-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

44
Patents

194.00133 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.008606 134.4
[M+Na]+ 216.990548 143.5
[M-H]- 192.994054 134.7
[M+NH4]+ 212.035153 156.1
[M+K]+ 232.964488 141.1
[M+H-H2O]+ 176.998590 127.1
[M+HCOO]- 238.999531 149.8
[M+CH3COO]- 253.015181 179.2
[M+Na-2H]- 214.975996 135.8
[M]+ 194.00078142 132.8
[M]- 194.00187858 132.8
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