CID 3019247

Dtxsid701024533

Structural Information

Molecular Formula

C₁₀H₁₃ClO₄S

SMILES

CC1=C(C=C(C(=C1S(=O)(=O)O)O)C(C)C)Cl

InChI

InChI=1S/C10H13ClO4S/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15/h4-5,12H,1-3H3,(H,13,14,15)

InChIKey

QGEKXSHWVFUHHA-UHFFFAOYSA-N

Compound name

5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.0223 Da
Monoisotopic Mass: 3.0
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]+	265.029576	149.7
[M+Na]+	287.011518	160.0
[M-H]-	263.015024	152.1
[M+NH4]+	282.056123	167.2
[M+K]+	302.985458	155.3
[M+H-H2O]+	247.019560	146.4
[M+HCOO]-	309.020501	159.7
[M+CH3COO]-	323.036151	189.5
[M+Na-2H]-	284.996966	150.4
[M]+	264.02175142	155.1
[M]-	264.02284858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.