CID 2737790

Benzyl 2,2,2-trifluoroethyl sulfide

Structural Information

Molecular Formula
C9H9F3S
SMILES
C1=CC=C(C=C1)CSCC(F)(F)F
InChI
InChI=1S/C9H9F3S/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
ZDVBYNCJCIYCFO-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethylsulfanylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

206.0377 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04498 137.7
[M+Na]+ 229.02692 145.9
[M-H]- 205.03042 137.4
[M+NH4]+ 224.07152 157.2
[M+K]+ 245.00086 142.2
[M+H-H2O]+ 189.03496 129.5
[M+HCOO]- 251.03590 152.3
[M+CH3COO]- 265.05155 183.3
[M+Na-2H]- 227.01237 141.3
[M]+ 206.03715 135.7
[M]- 206.03825 135.7
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