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]+ 275.09478 157.5
[M+Na]+ 297.07672 164.9
[M-H]- 273.08022 159.0
[M+NH4]+ 292.12132 173.2
[M+K]+ 313.05066 162.6
[M+H-H2O]+ 257.08476 152.3
[M+HCOO]- 319.08570 170.5
[M+CH3COO]- 333.10135 193.6
[M+Na-2H]- 295.06217 157.2
[M]+ 274.08695 162.2
[M]- 274.08805 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.