CID 22470626

1-[(2-bromoethyl)sulfanyl]-3-fluorobenzene

Structural Information

Molecular Formula
C8H8BrFS
SMILES
C1=CC(=CC(=C1)SCCBr)F
InChI
InChI=1S/C8H8BrFS/c9-4-5-11-8-3-1-2-7(10)6-8/h1-3,6H,4-5H2
InChIKey
SMQBKOBHPWPVIH-UHFFFAOYSA-N
Compound name
1-(2-bromoethylsulfanyl)-3-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

233.95142 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.95870 131.9
[M+Na]+ 256.94064 144.6
[M-H]- 232.94414 137.5
[M+NH4]+ 251.98524 154.5
[M+K]+ 272.91458 132.6
[M+H-H2O]+ 216.94868 132.0
[M+HCOO]- 278.94962 148.6
[M+CH3COO]- 292.96527 186.5
[M+Na-2H]- 254.92609 137.9
[M]+ 233.95087 151.6
[M]- 233.95197 151.6
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

patents stripe