CID 154699968

Ns00117685

Structural Information

Molecular Formula

C₁₀H₁₄O₄S

SMILES

CC1=C(C=C(C=C1)C(C)C)OS(=O)(=O)O

InChI

InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)10(6-9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

InChIKey

STFQFVOYWIOQOT-UHFFFAOYSA-N

Compound name

(2-methyl-5-propan-2-ylphenyl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.06128 Da
Monoisotopic Mass: 2.5
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]+	231.068556	146.6
[M+Na]+	253.050498	155.2
[M-H]-	229.054004	149.6
[M+NH4]+	248.095103	164.7
[M+K]+	269.024438	152.9
[M+H-H2O]+	213.058540	141.4
[M+HCOO]-	275.059481	162.7
[M+CH3COO]-	289.075131	185.6
[M+Na-2H]-	251.035946	149.1
[M]+	230.06073142	151.2
[M]-	230.06182858	151.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.