CID 10991606

Butanedioic acid, sulfo-, 4-(2-ethylhexyl) 1-methyl ester, sodium salt

Structural Information

Molecular Formula
C13H24O7S
SMILES
CCCCC(CC)COC(=O)CC(C(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C13H24O7S/c1-4-6-7-10(5-2)9-20-12(14)8-11(13(15)19-3)21(16,17)18/h10-11H,4-9H2,1-3H3,(H,16,17,18)
InChIKey
AUWKMXONZGDPGX-UHFFFAOYSA-N
Compound name
4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12427 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13155 173.1
[M+Na]+ 347.11349 176.5
[M-H]- 323.11699 171.0
[M+NH4]+ 342.15809 186.5
[M+K]+ 363.08743 176.0
[M+H-H2O]+ 307.12153 167.3
[M+HCOO]- 369.12247 184.5
[M+CH3COO]- 383.13812 202.4
[M+Na-2H]- 345.09894 170.4
[M]+ 324.12372 181.3
[M]- 324.12482 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.