CID 2760616

122243-33-8

Structural Information

Molecular Formula
C9H7F3OS
SMILES
CSC1=CC=C(C=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3OS/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKey
JCWQTARLYJDDRE-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

431
Patents

220.01697 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02425 139.7
[M+Na]+ 243.00619 148.7
[M-H]- 219.00969 139.9
[M+NH4]+ 238.05079 158.8
[M+K]+ 258.98013 145.3
[M+H-H2O]+ 203.01423 131.8
[M+HCOO]- 265.01517 153.7
[M+CH3COO]- 279.03082 186.2
[M+Na-2H]- 240.99164 141.7
[M]+ 220.01642 138.3
[M]- 220.01752 138.3
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