CID 3696415

Sodium 4-ethylbenzene-1-sulfinate

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CCC1=CC=C(C=C1)S(=O)O

InChI

InChI=1S/C8H10O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h3-6H,2H2,1H3,(H,9,10)

InChIKey

DBWIXIGUNHMVPO-UHFFFAOYSA-N

Compound name

4-ethylbenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 170.04015 Da
Monoisotopic Mass: 1.9
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]+	171.04743	133.3
[M+Na]+	193.02937	145.4
[M+NH4]+	188.07397	142.1
[M+K]+	209.00331	137.8
[M-H]-	169.03287	135.0
[M+Na-2H]-	191.01482	139.2
[M]+	170.03960	135.9
[M]-	170.04070	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe