CID 14001295

3-hydroxy-3-methylbutyl 4-methylbenzenesulfonate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

400
Patents

258.0926 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09988 159.1
[M+Na]+ 281.08182 169.1
[M+NH4]+ 276.12642 165.4
[M+K]+ 297.05576 163.1
[M-H]- 257.08532 158.2
[M+Na-2H]- 279.06727 163.1
[M]+ 258.09205 160.7
[M]- 258.09315 160.7
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