CID 561888

21651-04-7

Structural Information

Molecular Formula
C12H18O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)CO
InChI
InChI=1S/C12H18O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-7,13H,8-9H2,1-3H3
InChIKey
GLIAEEACYRUJKS-UHFFFAOYSA-N
Compound name
(3-hydroxy-2,2-dimethylpropyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

258.0926 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.099876 157.1
[M+Na]+ 281.081818 164.5
[M-H]- 257.085324 159.5
[M+NH4]+ 276.126423 173.9
[M+K]+ 297.055758 161.8
[M+H-H2O]+ 241.089860 151.6
[M+HCOO]- 303.090801 172.0
[M+CH3COO]- 317.106451 190.0
[M+Na-2H]- 279.067266 161.3
[M]+ 258.09205142 162.0
[M]- 258.09314858 162.0
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

patents stripe