CID 15483481

127087-36-9

Structural Information

Molecular Formula

C₁₆H₂₈S

SMILES

C1C=CC=C1CCCCCCCCCCCS

InChI

InChI=1S/C16H28S/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9-10,13,17H,1-8,11-12,14-15H2

InChIKey

VLUYAFFNABOTKV-UHFFFAOYSA-N

Compound name

11-cyclopenta-1,3-dien-1-ylundecane-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.19118 Da
Monoisotopic Mass: 6.5
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]+	253.19846	164.6
[M+Na]+	275.18040	169.5
[M-H]-	251.18390	167.0
[M+NH4]+	270.22500	184.4
[M+K]+	291.15434	165.4
[M+H-H2O]+	235.18844	158.0
[M+HCOO]-	297.18938	182.4
[M+CH3COO]-	311.20503	196.6
[M+Na-2H]-	273.16585	163.3
[M]+	252.19063	170.1
[M]-	252.19173	170.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.