CID 106851

67827-90-1

Structural Information

Molecular Formula
C15H30O7S
SMILES
CCCCCCCCCCC(C(=O)OCC(CO)O)S(=O)(=O)O
InChI
InChI=1S/C15H30O7S/c1-2-3-4-5-6-7-8-9-10-14(23(19,20)21)15(18)22-12-13(17)11-16/h13-14,16-17H,2-12H2,1H3,(H,19,20,21)
InChIKey
ZLKSZZRGPMAHAH-UHFFFAOYSA-N
Compound name
1-(2,3-dihydroxypropoxy)-1-oxododecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

354.17123 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17851 183.9
[M+Na]+ 377.16045 185.2
[M-H]- 353.16395 178.1
[M+NH4]+ 372.20505 194.5
[M+K]+ 393.13439 182.6
[M+H-H2O]+ 337.16849 177.7
[M+HCOO]- 399.16943 192.3
[M+CH3COO]- 413.18508 204.2
[M+Na-2H]- 375.14590 180.3
[M]+ 354.17068 190.3
[M]- 354.17178 190.3
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

patents stripe