CID 11970351

7389-41-5

Structural Information

Molecular Formula

C₁₂H₂₂O₇S

SMILES

CCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H22O7S/c1-2-3-4-5-6-7-8-19-11(13)9-10(12(14)15)20(16,17)18/h10H,2-9H2,1H3,(H,14,15)(H,16,17,18)

InChIKey

FALVOFNWSTYSMS-UHFFFAOYSA-N

Compound name

4-octoxy-4-oxo-2-sulfobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 310.1086 Da
Monoisotopic Mass: 2.0
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]+	311.11588	170.9
[M+Na]+	333.09782	174.7
[M+NH4]+	328.14242	172.9
[M+K]+	349.07176	172.2
[M-H]-	309.10132	164.2
[M+Na-2H]-	331.08327	167.8
[M]+	310.10805	169.2
[M]-	310.10915	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe