CID 347800

(4-bromophenyl) benzenesulfonate

Structural Information

Molecular Formula
C12H9BrO3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H9BrO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H
InChIKey
ZLLOEONYSHSCLI-UHFFFAOYSA-N
Compound name
(4-bromophenyl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

311.9456 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.95288 150.7
[M+Na]+ 334.93482 163.2
[M-H]- 310.93832 160.6
[M+NH4]+ 329.97942 169.7
[M+K]+ 350.90876 151.5
[M+H-H2O]+ 294.94286 150.8
[M+HCOO]- 356.94380 168.1
[M+CH3COO]- 370.95945 195.5
[M+Na-2H]- 332.92027 158.6
[M]+ 311.94505 172.7
[M]- 311.94615 172.7
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

patents stripe