CID 29634

1-tridecanethiol

Structural Information

Molecular Formula

C₁₃H₂₈S

SMILES

CCCCCCCCCCCCCS

InChI

InChI=1S/C13H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

InChIKey

IPBROXKVGHZHJV-UHFFFAOYSA-N

Compound name

tridecane-1-thiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2607
Patents: 216.19118 Da
Monoisotopic Mass: 6.6
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]+	217.19846	154.9
[M+Na]+	239.18040	159.3
[M-H]-	215.18390	154.2
[M+NH4]+	234.22500	174.5
[M+K]+	255.15434	156.4
[M+H-H2O]+	199.18844	149.0
[M+HCOO]-	261.18938	171.0
[M+CH3COO]-	275.20503	192.4
[M+Na-2H]-	237.16585	154.8
[M]+	216.19063	160.9
[M]-	216.19173	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe