CID 82401502

1368164-70-8

Structural Information

Molecular Formula
C7H5F3OS
SMILES
CC(=O)C1=CC(=CS1)C(F)(F)F
InChI
InChI=1S/C7H5F3OS/c1-4(11)6-2-5(3-12-6)7(8,9)10/h2-3H,1H3
InChIKey
ZJJRRGFMYGIYES-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethyl)thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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

No literature data available for this compound.

Patent stripe

patents stripe