CID 99329

4-(bromomethyl)benzene-1-sulfonyl fluoride

Structural Information

Molecular Formula
C7H6BrFO2S
SMILES
C1=CC(=CC=C1CBr)S(=O)(=O)F
InChI
InChI=1S/C7H6BrFO2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
InChIKey
WWAPDVQUZYCNCR-UHFFFAOYSA-N
Compound name
4-(bromomethyl)benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

251.92558 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe