CID 3689967

P-tolyl benzenesulfinate

Structural Information

Molecular Formula

C₁₃H₁₂O₂S

SMILES

CC1=CC=C(C=C1)OS(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H12O2S/c1-11-7-9-12(10-8-11)15-16(14)13-5-3-2-4-6-13/h2-10H,1H3

InChIKey

YGXMNNJWDHRTFO-UHFFFAOYSA-N

Compound name

(4-methylphenyl) benzenesulfinate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 232.0558 Da
Monoisotopic Mass: 3.4
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]+	233.06308	148.4
[M+Na]+	255.04502	156.6
[M-H]-	231.04852	155.6
[M+NH4]+	250.08962	166.7
[M+K]+	271.01896	153.0
[M+H-H2O]+	215.05306	141.4
[M+HCOO]-	277.05400	167.6
[M+CH3COO]-	291.06965	188.1
[M+Na-2H]-	253.03047	152.1
[M]+	232.05525	151.3
[M]-	232.05635	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe