CID 13537623

34509-09-6

Structural Information

Molecular Formula
C9H7F3OS
SMILES
C1=CC=C(C=C1)SCC(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3OS/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
XIVIGZPICMJRLE-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-phenylsulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

240
Patents

220.01697 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.024246 140.5
[M+Na]+ 243.006188 148.6
[M-H]- 219.009694 140.3
[M+NH4]+ 238.050793 159.3
[M+K]+ 258.980128 145.2
[M+H-H2O]+ 203.014230 132.3
[M+HCOO]- 265.015171 154.5
[M+CH3COO]- 279.030821 185.1
[M+Na-2H]- 240.991636 143.1
[M]+ 220.01642142 138.7
[M]- 220.01751858 138.7
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