CID 92041388

Ns00055921

Structural Information

Molecular Formula
C18H36O6S
SMILES
CCCCCCCCCCCCCCCC(OC(=O)C)OS(=O)(=O)O
InChI
InChI=1S/C18H36O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23-17(2)19)24-25(20,21)22/h18H,3-16H2,1-2H3,(H,20,21,22)
InChIKey
INZWLTZJNAOOMV-UHFFFAOYSA-N
Compound name
1-sulfooxyhexadecyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.22327 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.230546 194.4
[M+Na]+ 403.212488 195.9
[M-H]- 379.215994 191.1
[M+NH4]+ 398.257093 202.5
[M+K]+ 419.186428 193.2
[M+H-H2O]+ 363.220530 187.4
[M+HCOO]- 425.221471 211.4
[M+CH3COO]- 439.237121 214.7
[M+Na-2H]- 401.197936 191.1
[M]+ 380.22272142 205.0
[M]- 380.22381858 205.0
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.