CID 23543740

1367959-32-7

Structural Information

Molecular Formula
C7H5F3OS
SMILES
CC(=O)C1=CC=C(S1)C(F)(F)F
InChI
InChI=1S/C7H5F3OS/c1-4(11)5-2-3-6(12-5)7(8,9)10/h2-3H,1H3
InChIKey
XJBFXBLFFYCAMG-UHFFFAOYSA-N
Compound name
1-[5-(trifluoromethyl)thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

194.00133 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.008606 133.5
[M+Na]+ 216.990548 143.4
[M-H]- 192.994054 134.1
[M+NH4]+ 212.035153 155.5
[M+K]+ 232.964488 141.0
[M+H-H2O]+ 176.998590 126.5
[M+HCOO]- 238.999531 148.8
[M+CH3COO]- 253.015181 180.3
[M+Na-2H]- 214.975996 134.3
[M]+ 194.00078142 132.2
[M]- 194.00187858 132.2
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