CID 132338

Dcpths

Structural Information

Molecular Formula

C₁₂H₁₆Cl₂O₆S

SMILES

C1=CC(=C(C=C1Cl)Cl)CCC(C(C(CS(=O)(=O)O)O)O)O

InChI

InChI=1S/C12H16Cl2O6S/c13-8-3-1-7(9(14)5-8)2-4-10(15)12(17)11(16)6-21(18,19)20/h1,3,5,10-12,15-17H,2,4,6H2,(H,18,19,20)

InChIKey

RZHBRWSVUJWTRD-UHFFFAOYSA-N

Compound name

6-(2,4-dichlorophenyl)-2,3,4-trihydroxyhexane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 358.00446 Da
Monoisotopic Mass: 0.8
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]+	359.01174	165.7
[M+Na]+	380.99368	171.6
[M-H]-	356.99718	164.1
[M+NH4]+	376.03828	177.6
[M+K]+	396.96762	166.2
[M+H-H2O]+	341.00172	163.3
[M+HCOO]-	403.00266	166.2
[M+CH3COO]-	417.01831	199.0
[M+Na-2H]-	378.97913	164.4
[M]+	358.00391	170.3
[M]-	358.00501	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe