CID 229552

Phenyl 4-bromobenzenesulfonate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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

literature stripe

Patent stripe

patents stripe