CID 458335

M-tolyl 4-bromobenzenesulfonate

Structural Information

Molecular Formula
C13H11BrO3S
SMILES
CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H11BrO3S/c1-10-3-2-4-12(9-10)17-18(15,16)13-7-5-11(14)6-8-13/h2-9H,1H3
InChIKey
DSZIHJDWWMLESY-UHFFFAOYSA-N
Compound name
(3-methylphenyl) 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.96124 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.96852 154.6
[M+Na]+ 348.95046 167.4
[M-H]- 324.95396 164.6
[M+NH4]+ 343.99506 173.3
[M+K]+ 364.92440 155.4
[M+H-H2O]+ 308.95850 154.5
[M+HCOO]- 370.95944 171.6
[M+CH3COO]- 384.97509 199.3
[M+Na-2H]- 346.93591 161.3
[M]+ 325.96069 177.2
[M]- 325.96179 177.2
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

No patent data available for this compound.