CID 4191494

893735-21-2

Structural Information

Molecular Formula
C13H9F3OS
SMILES
CC(=O)C1=CC=C(S1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H9F3OS/c1-8(17)11-6-7-12(18-11)9-2-4-10(5-3-9)13(14,15)16/h2-7H,1H3
InChIKey
BJQZMUPNZWLRMA-UHFFFAOYSA-N
Compound name
1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

270.03262 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03990 154.6
[M+Na]+ 293.02184 164.5
[M-H]- 269.02534 158.4
[M+NH4]+ 288.06644 173.6
[M+K]+ 308.99578 159.8
[M+H-H2O]+ 253.02988 146.3
[M+HCOO]- 315.03082 169.8
[M+CH3COO]- 329.04647 194.8
[M+Na-2H]- 291.00729 154.2
[M]+ 270.03207 153.7
[M]- 270.03317 153.7
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