CID 88741779

3-(bromomethyl)benzene-1-sulfonyl fluoride

Structural Information

Molecular Formula
C7H6BrFO2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)F)CBr
InChI
InChI=1S/C7H6BrFO2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5H2
InChIKey
IANRVXMUYOCEIY-UHFFFAOYSA-N
Compound name
3-(bromomethyl)benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

251.92558 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.932856 133.9
[M+Na]+ 274.914798 147.6
[M-H]- 250.918304 139.9
[M+NH4]+ 269.959403 155.6
[M+K]+ 290.888738 135.7
[M+H-H2O]+ 234.922840 134.2
[M+HCOO]- 296.923781 150.1
[M+CH3COO]- 310.939431 186.0
[M+Na-2H]- 272.900246 141.0
[M]+ 251.92503142 154.1
[M]- 251.92612858 154.1
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