CID 3016415

Sodium diethylbenzenesulphonate

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

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

InChI

InChI=1S/C10H14O3S/c1-3-8-6-5-7-10(9(8)4-2)14(11,12)13/h5-7H,3-4H2,1-2H3,(H,11,12,13)

InChIKey

UFTUYFPADJIUDL-UHFFFAOYSA-N

Compound name

2,3-diethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 222
Patents: 214.06636 Da
Monoisotopic Mass: 2.3
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]+	215.073636	143.7
[M+Na]+	237.055578	152.8
[M-H]-	213.059084	146.7
[M+NH4]+	232.100183	162.7
[M+K]+	253.029518	149.4
[M+H-H2O]+	197.063620	138.6
[M+HCOO]-	259.064561	160.6
[M+CH3COO]-	273.080211	182.6
[M+Na-2H]-	235.041026	147.1
[M]+	214.06581142	147.4
[M]-	214.06690858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe