CID 71488935

Sodium lauroyl 2-methyl isethionate

Structural Information

Molecular Formula
C15H30O5S
SMILES
CCCCCCCCCCCC(=O)OC(C)CS(=O)(=O)O
InChI
InChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-10-11-12-15(16)20-14(2)13-21(17,18)19/h14H,3-13H2,1-2H3,(H,17,18,19)
InChIKey
RWBFRSNBARGKRA-UHFFFAOYSA-N
Compound name
2-dodecanoyloxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2127
Patents

322.1814 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18868 178.8
[M+Na]+ 345.17062 181.9
[M-H]- 321.17412 176.2
[M+NH4]+ 340.21522 192.6
[M+K]+ 361.14456 179.3
[M+H-H2O]+ 305.17866 172.6
[M+HCOO]- 367.17960 190.9
[M+CH3COO]- 381.19525 203.9
[M+Na-2H]- 343.15607 176.5
[M]+ 322.18085 186.8
[M]- 322.18195 186.8
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