CID 12872692

1,16-hexadecanedithiol

Structural Information

Molecular Formula

C₁₆H₃₄S₂

SMILES

C(CCCCCCCCS)CCCCCCCS

InChI

InChI=1S/C16H34S2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

InChIKey

JSRUFBZERGYUAT-UHFFFAOYSA-N

Compound name

hexadecane-1,16-dithiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 679
Patents: 290.2102 Da
Monoisotopic Mass: 7.6
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]+	291.21748	169.8
[M+Na]+	313.19942	172.8
[M-H]-	289.20292	168.1
[M+NH4]+	308.24402	186.3
[M+K]+	329.17336	167.5
[M+H-H2O]+	273.20746	162.9
[M+HCOO]-	335.20840	179.0
[M+CH3COO]-	349.22405	205.7
[M+Na-2H]-	311.18487	166.0
[M]+	290.20965	177.3
[M]-	290.21075	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe