CID 3040604

Diresorcyl sulfide

Structural Information

Molecular Formula

C₁₂H₁₀O₄S

SMILES

C1=C(C=C(C=C1O)SC2=CC(=CC(=C2)O)O)O

InChI

InChI=1S/C12H10O4S/c13-7-1-8(14)4-11(3-7)17-12-5-9(15)2-10(16)6-12/h1-6,13-16H

InChIKey

SQOKGOOYYFKAJJ-UHFFFAOYSA-N

Compound name

5-(3,5-dihydroxyphenyl)sulfanylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 250.02998 Da
Monoisotopic Mass: 2.6
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]+	251.037256	150.7
[M+Na]+	273.019198	159.7
[M-H]-	249.022704	153.2
[M+NH4]+	268.063803	166.1
[M+K]+	288.993138	154.1
[M+H-H2O]+	233.027240	144.9
[M+HCOO]-	295.028181	165.4
[M+CH3COO]-	309.043831	183.2
[M+Na-2H]-	271.004646	152.6
[M]+	250.02943142	151.3
[M]-	250.03052858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe