CID 56843951

Einecs 300-033-3

Structural Information

Molecular Formula
C13H24O7S
SMILES
CCCCC(CC)CC(C)(C(C(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C13H24O7S/c1-4-6-7-9(5-2)8-13(3,12(16)17)10(11(14)15)21(18,19)20/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)(H,18,19,20)
InChIKey
HCHFEGXNQCPNEM-UHFFFAOYSA-N
Compound name
2-(2-ethylhexyl)-2-methyl-3-sulfobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12427 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13155 171.7
[M+Na]+ 347.11349 174.1
[M-H]- 323.11699 166.7
[M+NH4]+ 342.15809 183.4
[M+K]+ 363.08743 172.7
[M+H-H2O]+ 307.12153 166.9
[M+HCOO]- 369.12247 178.6
[M+CH3COO]- 383.13812 199.5
[M+Na-2H]- 345.09894 169.5
[M]+ 324.12372 175.7
[M]- 324.12482 175.7
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.