CID 59715536

401892-83-9

Structural Information

Molecular Formula
C8H7F5OS
SMILES
CC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F
InChI
InChI=1S/C8H7F5OS/c1-6(14)7-2-4-8(5-3-7)15(9,10,11,12)13/h2-5H,1H3
InChIKey
BKEQOPIQGDSWEQ-UHFFFAOYSA-N
Compound name
1-[4-(pentafluoro-lambda6-sulfanyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

246.01378 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.021056 135.0
[M+Na]+ 269.002998 145.4
[M-H]- 245.006504 133.2
[M+NH4]+ 264.047603 153.2
[M+K]+ 284.976938 141.5
[M+H-H2O]+ 229.011040 126.3
[M+HCOO]- 291.011981 147.7
[M+CH3COO]- 305.027631 190.3
[M+Na-2H]- 266.988446 134.8
[M]+ 246.01323142 130.9
[M]- 246.01432858 130.9
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