CID 11124217

Disodium 4-(2-ethylhexyl) 2-sulphonatosuccinate

Structural Information

Molecular Formula

C₁₂H₂₂O₇S

SMILES

CCCCC(CC)COC(=O)CC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H22O7S/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18)

InChIKey

AXLQWJSLGDHUEJ-UHFFFAOYSA-N

Compound name

4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 310.1086 Da
Monoisotopic Mass: 1.7
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]+	311.115876	168.9
[M+Na]+	333.097818	172.1
[M-H]-	309.101324	165.4
[M+NH4]+	328.142423	181.9
[M+K]+	349.071758	171.0
[M+H-H2O]+	293.105860	163.3
[M+HCOO]-	355.106801	179.0
[M+CH3COO]-	369.122451	197.8
[M+Na-2H]-	331.083266	166.1
[M]+	310.10805142	174.8
[M]-	310.10914858	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe