CID 171121192

Sufac#2

Structural Information

Molecular Formula
C15H30O6S
SMILES
CC(C)CCCC(CCCCCCCC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C15H30O6S/c1-13(2)9-8-11-14(21-22(18,19)20)10-6-4-3-5-7-12-15(16)17/h13-14H,3-12H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKey
LOHIJOXSSYNSKH-UHFFFAOYSA-N
Compound name
13-methyl-9-sulfooxytetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18358 181.2
[M+Na]+ 361.16552 183.2
[M-H]- 337.16902 177.0
[M+NH4]+ 356.21012 193.3
[M+K]+ 377.13946 180.8
[M+H-H2O]+ 321.17356 175.0
[M+HCOO]- 383.17450 190.9
[M+CH3COO]- 397.19015 205.1
[M+Na-2H]- 359.15097 177.7
[M]+ 338.17575 188.2
[M]- 338.17685 188.2
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.