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 158.9
[M+Na]+ 373.00796 159.9
[M+NH4]+ 368.05256 161.9
[M+K]+ 388.98190 160.7
[M-H]- 349.01146 157.1
[M+Na-2H]- 370.99341 160.8
[M]+ 350.01819 157.8
[M]- 350.01929 157.8
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.