CID 64868126

1343048-83-8

Structural Information

Molecular Formula
C9H8BrF3S
SMILES
C1=CC(=CC=C1CCBr)SC(F)(F)F
InChI
InChI=1S/C9H8BrF3S/c10-6-5-7-1-3-8(4-2-7)14-9(11,12)13/h1-4H,5-6H2
InChIKey
OVMCFKCMGKWBRY-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-4-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.9482 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.955476 145.6
[M+Na]+ 306.937418 158.2
[M-H]- 282.940924 148.5
[M+NH4]+ 301.982023 166.1
[M+K]+ 322.911358 145.4
[M+H-H2O]+ 266.945460 143.9
[M+HCOO]- 328.946401 158.4
[M+CH3COO]- 342.962051 194.1
[M+Na-2H]- 304.922866 150.1
[M]+ 283.94765142 162.7
[M]- 283.94874858 162.7
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.