CID 16218281

130727-51-4

Structural Information

Molecular Formula
C21H42O6S
SMILES
CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCO
InChI
InChI=1S/C21H42O6S/c1-21(23)28-20-10-8-6-4-2-3-5-7-9-12-24-14-16-26-18-19-27-17-15-25-13-11-22/h22H,2-20H2,1H3
InChIKey
YIUDKVMGCQIRHR-UHFFFAOYSA-N
Compound name
S-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2702 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27748 206.8
[M+Na]+ 445.25942 206.4
[M-H]- 421.26292 202.5
[M+NH4]+ 440.30402 220.0
[M+K]+ 461.23336 203.2
[M+H-H2O]+ 405.26746 198.3
[M+HCOO]- 467.26840 231.3
[M+CH3COO]- 481.28405 223.6
[M+Na-2H]- 443.24487 202.2
[M]+ 422.26965 220.9
[M]- 422.27075 220.9
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