CID 211600

23453-98-7

Structural Information

Molecular Formula
C13H19BrO4S
SMILES
CC(CC(C)(C)OC)OS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C13H19BrO4S/c1-10(9-13(2,3)17-4)18-19(15,16)12-7-5-11(14)6-8-12/h5-8,10H,9H2,1-4H3
InChIKey
PMRGKKKILGALMX-UHFFFAOYSA-N
Compound name
(4-methoxy-4-methylpentan-2-yl) 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.01874 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02602 163.9
[M+Na]+ 373.00796 174.4
[M-H]- 349.01146 170.2
[M+NH4]+ 368.05256 181.6
[M+K]+ 388.98190 163.6
[M+H-H2O]+ 333.01600 163.9
[M+HCOO]- 395.01694 177.1
[M+CH3COO]- 409.03259 205.2
[M+Na-2H]- 370.99341 168.9
[M]+ 350.01819 188.6
[M]- 350.01929 188.6
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.