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
2
Annotation Hits

0
References

80
Patents

364.22833 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.235606 191.7
[M+Na]+ 387.217548 193.7
[M-H]- 363.221054 188.4
[M+NH4]+ 382.262153 203.9
[M+K]+ 403.191488 189.8
[M+H-H2O]+ 347.225590 184.7
[M+HCOO]- 409.226531 203.8
[M+CH3COO]- 423.242181 212.0
[M+Na-2H]- 385.202996 189.1
[M]+ 364.22778142 201.4
[M]- 364.22887858 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