CID 168635

4,4'-sulphinyldiresorcinol

Structural Information

Molecular Formula

C₁₂H₁₀O₅S

SMILES

C1=CC(=C(C(=C1)O)S(=O)C2=C(C=CC=C2O)O)O

InChI

InChI=1S/C12H10O5S/c13-7-3-1-4-8(14)11(7)18(17)12-9(15)5-2-6-10(12)16/h1-6,13-16H

InChIKey

WUDPYTUCYMDYKB-UHFFFAOYSA-N

Compound name

2-(2,6-dihydroxyphenyl)sulfinylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 266.0249 Da
Monoisotopic Mass: 1.8
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]+	267.03218	153.5
[M+Na]+	289.01412	162.0
[M-H]-	265.01762	156.0
[M+NH4]+	284.05872	167.9
[M+K]+	304.98806	157.1
[M+H-H2O]+	249.02216	147.6
[M+HCOO]-	311.02310	167.4
[M+CH3COO]-	325.03875	185.8
[M+Na-2H]-	286.99957	154.4
[M]+	266.02435	154.2
[M]-	266.02545	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe