CID 103071

4-(2-bromoethyl)benzenesulfonic acid

Structural Information

Molecular Formula
C8H9BrO3S
SMILES
C1=CC(=CC=C1CCBr)S(=O)(=O)O
InChI
InChI=1S/C8H9BrO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)
InChIKey
XRPCDXSRXPQUKT-UHFFFAOYSA-N
Compound name
4-(2-bromoethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

96
Patents

263.9456 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.952876 138.8
[M+Na]+ 286.934818 151.2
[M-H]- 262.938324 144.4
[M+NH4]+ 281.979423 159.2
[M+K]+ 302.908758 139.1
[M+H-H2O]+ 246.942860 139.6
[M+HCOO]- 308.943801 154.4
[M+CH3COO]- 322.959451 185.8
[M+Na-2H]- 284.920266 145.6
[M]+ 263.94505142 159.9
[M]- 263.94614858 159.9
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