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 143.7
[M+Na]+ 308.91672 156.5
[M-H]- 284.92022 146.8
[M+NH4]+ 303.96132 163.9
[M+K]+ 324.89066 144.1
[M+H-H2O]+ 268.92476 142.0
[M+HCOO]- 330.92570 156.2
[M+CH3COO]- 344.94135 193.0
[M+Na-2H]- 306.90217 147.7
[M]+ 285.92695 160.5
[M]- 285.92805 160.5
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.