CID 10446031

114991-27-4

Structural Information

Molecular Formula
C12H18O5S
SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)OS(=O)(=O)O
InChI
InChI=1S/C12H18O5S/c1-7(2)10-5-9(17-18(14,15)16)6-11(8(3)4)12(10)13/h5-8,13H,1-4H3,(H,14,15,16)
InChIKey
RKAQPQOYAJQIAA-UHFFFAOYSA-N
Compound name
[4-hydroxy-3,5-di(propan-2-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

274.0875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.094776 157.5
[M+Na]+ 297.076718 164.9
[M-H]- 273.080224 159.0
[M+NH4]+ 292.121323 173.2
[M+K]+ 313.050658 162.6
[M+H-H2O]+ 257.084760 152.3
[M+HCOO]- 319.085701 170.5
[M+CH3COO]- 333.101351 193.6
[M+Na-2H]- 295.062166 157.2
[M]+ 274.08695142 162.2
[M]- 274.08804858 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.