CID 458336

5-methyl-2-(propan-2-yl)phenyl 4-bromobenzene-1-sulfonate

Structural Information

Molecular Formula
C16H17BrO3S
SMILES
CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H17BrO3S/c1-11(2)15-9-4-12(3)10-16(15)20-21(18,19)14-7-5-13(17)6-8-14/h4-11H,1-3H3
InChIKey
ZPSFOSWMUGLISF-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.00818 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.01546 167.0
[M+Na]+ 390.99740 178.8
[M-H]- 367.00090 176.7
[M+NH4]+ 386.04200 184.1
[M+K]+ 406.97134 166.8
[M+H-H2O]+ 351.00544 166.4
[M+HCOO]- 413.00638 181.9
[M+CH3COO]- 427.02203 209.5
[M+Na-2H]- 388.98285 170.7
[M]+ 368.00763 190.3
[M]- 368.00873 190.3
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.