CID 3024279

94291-66-4

Structural Information

Molecular Formula

C₂₇H₅₈O₃SSi

SMILES

CCCCCCCCO[Si](CCCS)(OCCCCCCCC)OCCCCCCCC

InChI

InChI=1S/C27H58O3SSi/c1-4-7-10-13-16-19-23-28-32(27-22-26-31,29-24-20-17-14-11-8-5-2)30-25-21-18-15-12-9-6-3/h31H,4-27H2,1-3H3

InChIKey

WEPFXPXOMFVBDZ-UHFFFAOYSA-N

Compound name

3-trioctoxysilylpropane-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 166
Patents: 490.3876 Da
Monoisotopic Mass: None
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]+	491.39488	232.3
[M+Na]+	513.37682	230.2
[M-H]-	489.38032	228.3
[M+NH4]+	508.42142	239.8
[M+K]+	529.35076	225.1
[M+H-H2O]+	473.38486	223.2
[M+HCOO]-	535.38580	252.9
[M+CH3COO]-	549.40145	242.2
[M+Na-2H]-	511.36227	226.0
[M]+	490.38705	247.6
[M]-	490.38815	247.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe