CID 12456386

Thymol sulfate

Structural Information

Molecular Formula
C10H14O4S
SMILES
CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)O
InChI
InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)
InChIKey
NODSEPOUFZPJEQ-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

134
Patents

230.06128 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06856 149.3
[M+Na]+ 253.05050 160.1
[M+NH4]+ 248.09510 156.1
[M+K]+ 269.02444 154.4
[M-H]- 229.05400 149.0
[M+Na-2H]- 251.03595 153.4
[M]+ 230.06073 151.1
[M]- 230.06183 151.1
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

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