CID 446506

1-deoxy-1-thio-heptaethylene glycol

Structural Information

Molecular Formula
C14H30O7S
SMILES
C(COCCOCCOCCOCCOCCOCCS)O
InChI
InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2
InChIKey
ACMBXVJDKVNCGH-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

342.17123 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.178506 178.8
[M+Na]+ 365.160448 181.1
[M-H]- 341.163954 175.7
[M+NH4]+ 360.205053 191.7
[M+K]+ 381.134388 180.2
[M+H-H2O]+ 325.168490 171.1
[M+HCOO]- 387.169431 194.7
[M+CH3COO]- 401.185081 205.9
[M+Na-2H]- 363.145896 178.9
[M]+ 342.17068142 193.2
[M]- 342.17177858 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe