CID 46941384

1-(bromomethyl)-3-trifluoromethanesulfinylbenzene

Structural Information

Molecular Formula
C8H6BrF3OS
SMILES
C1=CC(=CC(=C1)S(=O)C(F)(F)F)CBr
InChI
InChI=1S/C8H6BrF3OS/c9-5-6-2-1-3-7(4-6)14(13)8(10,11)12/h1-4H,5H2
InChIKey
CYMXAAKDJZATDK-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3-(trifluoromethylsulfinyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.9275 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.93478 149.2
[M+Na]+ 308.91672 150.1
[M+NH4]+ 303.96132 152.3
[M+K]+ 324.89066 149.2
[M-H]- 284.92022 145.7
[M+Na-2H]- 306.90217 150.6
[M]+ 285.92695 147.5
[M]- 285.92805 147.5
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

No patent data available for this compound.