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]+ 284.95548 145.6
[M+Na]+ 306.93742 158.2
[M-H]- 282.94092 148.5
[M+NH4]+ 301.98202 166.1
[M+K]+ 322.91136 145.4
[M+H-H2O]+ 266.94546 143.9
[M+HCOO]- 328.94640 158.4
[M+CH3COO]- 342.96205 194.1
[M+Na-2H]- 304.92287 150.1
[M]+ 283.94765 162.7
[M]- 283.94875 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.