CID 62492

Einecs 248-501-5

Structural Information

Molecular Formula

C₂₂H₄₂O₇S

SMILES

CCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCC)S(=O)(=O)O

InChI

InChI=1S/C22H42O7S/c1-3-5-7-9-11-13-15-17-28-21(23)19-20(30(25,26)27)22(24)29-18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,25,26,27)

InChIKey

IJBUWXMVBNUVME-UHFFFAOYSA-N

Compound name

1,4-di(nonoxy)-1,4-dioxobutane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 776
Patents: 450.26514 Da
Monoisotopic Mass: 6.8
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]+	451.27242	216.4
[M+Na]+	473.25436	220.9
[M-H]-	449.25786	209.0
[M+NH4]+	468.29896	221.2
[M+K]+	489.22830	218.5
[M+H-H2O]+	433.26240	205.1
[M+HCOO]-	495.26334	224.5
[M+CH3COO]-	509.27899	227.6
[M+Na-2H]-	471.23981	204.7
[M]+	450.26459	219.2
[M]-	450.26569	219.2

Literature stripe

literature stripe

Patent stripe

patents stripe