CID 299181

3-durenesulfonic acid, sodium salt

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CC1=CC(=C(C(=C1C)S(=O)(=O)O)C)C

InChI

InChI=1S/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3,(H,11,12,13)

InChIKey

KJJMOCUMRBSKTE-UHFFFAOYSA-N

Compound name

2,3,5,6-tetramethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 214.06636 Da
Monoisotopic Mass: 2.1
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]+	215.07364	141.5
[M+Na]+	237.05558	152.2
[M-H]-	213.05908	145.3
[M+NH4]+	232.10018	161.1
[M+K]+	253.02952	149.0
[M+H-H2O]+	197.06362	136.9
[M+HCOO]-	259.06456	158.3
[M+CH3COO]-	273.08021	185.1
[M+Na-2H]-	235.04103	143.7
[M]+	214.06581	146.0
[M]-	214.06691	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe