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

76
Patents

258.0926 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09988 157.1
[M+Na]+ 281.08182 164.5
[M-H]- 257.08532 159.5
[M+NH4]+ 276.12642 173.9
[M+K]+ 297.05576 161.8
[M+H-H2O]+ 241.08986 151.6
[M+HCOO]- 303.09080 172.0
[M+CH3COO]- 317.10645 190.0
[M+Na-2H]- 279.06727 161.3
[M]+ 258.09205 162.0
[M]- 258.09315 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