CID 169840

Hexadecanoic acid, 2-sulfoethyl ester, sodium salt (1:1)

Structural Information

Molecular Formula
C18H36O5S
SMILES
CCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)O
InChI
InChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)23-16-17-24(20,21)22/h2-17H2,1H3,(H,20,21,22)
InChIKey
QKXPXFJKDHSDKF-UHFFFAOYSA-N
Compound name
2-hexadecanoyloxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

364.22833 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23561 191.7
[M+Na]+ 387.21755 193.7
[M-H]- 363.22105 188.4
[M+NH4]+ 382.26215 203.9
[M+K]+ 403.19149 189.8
[M+H-H2O]+ 347.22559 184.7
[M+HCOO]- 409.22653 203.8
[M+CH3COO]- 423.24218 212.0
[M+Na-2H]- 385.20300 189.1
[M]+ 364.22778 201.4
[M]- 364.22888 201.4
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