CID 75535073

M-peg12-thiol

Structural Information

Molecular Formula

C₂₅H₅₂O₁₂S

SMILES

COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS

InChI

InChI=1S/C25H52O12S/c1-26-2-3-27-4-5-28-6-7-29-8-9-30-10-11-31-12-13-32-14-15-33-16-17-34-18-19-35-20-21-36-22-23-37-24-25-38/h38H,2-25H2,1H3

InChIKey

MXDXXEVQFMVAIA-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 576.31793 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	577.325206	259.3
[M+Na]+	599.307148	257.9
[M-H]-	575.310654	244.3
[M+NH4]+	594.351753	262.3
[M+K]+	615.281088	254.9
[M+H-H2O]+	559.315190	260.2
[M+HCOO]-	621.316131	270.4
[M+CH3COO]-	635.331781	248.5
[M+Na-2H]-	597.292596	240.2
[M]+	576.31738142	262.6
[M]-	576.31847858	262.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe