CID 51340999

S-acetyl-peg4-alcohol

Structural Information

Molecular Formula

C₁₀H₂₀O₅S

SMILES

CC(=O)SCCOCCOCCOCCO

InChI

InChI=1S/C10H20O5S/c1-10(12)16-9-8-15-7-6-14-5-4-13-3-2-11/h11H,2-9H2,1H3

InChIKey

KKUXNAQDZRWEKI-UHFFFAOYSA-N

Compound name

S-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 252.10315 Da
Monoisotopic Mass: -0.5
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]+	253.110426	157.5
[M+Na]+	275.092368	162.1
[M-H]-	251.095874	155.5
[M+NH4]+	270.136973	174.2
[M+K]+	291.066308	161.0
[M+H-H2O]+	235.100410	151.3
[M+HCOO]-	297.101351	173.4
[M+CH3COO]-	311.117001	189.5
[M+Na-2H]-	273.077816	157.8
[M]+	252.10260142	166.2
[M]-	252.10369858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe