CID 11970351

Schembl11458050

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

2
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]+	311.115876	169.4
[M+Na]+	333.097818	172.8
[M-H]-	309.101324	165.8
[M+NH4]+	328.142423	182.5
[M+K]+	349.071758	171.1
[M+H-H2O]+	293.105860	163.7
[M+HCOO]-	355.106801	180.6
[M+CH3COO]-	369.122451	196.9
[M+Na-2H]-	331.083266	167.6
[M]+	310.10805142	176.0
[M]-	310.10914858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe