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: 136
Patents: 230.06128 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.06856	146.6
[M+Na]+	253.05050	155.2
[M-H]-	229.05400	149.6
[M+NH4]+	248.09510	164.7
[M+K]+	269.02444	152.9
[M+H-H2O]+	213.05854	141.4
[M+HCOO]-	275.05948	162.7
[M+CH3COO]-	289.07513	185.6
[M+Na-2H]-	251.03595	149.1
[M]+	230.06073	151.2
[M]-	230.06183	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe