CID 17905

1-octadecanethiol

Structural Information

Molecular Formula

C₁₈H₃₈S

SMILES

CCCCCCCCCCCCCCCCCCS

InChI

InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3

InChIKey

QJAOYSPHSNGHNC-UHFFFAOYSA-N

Compound name

octadecane-1-thiol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 156
References: 18202
Patents: 286.2694 Da
Monoisotopic Mass: 9.4
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]+	287.276676	176.6
[M+Na]+	309.258618	178.9
[M-H]-	285.262124	174.8
[M+NH4]+	304.303223	193.3
[M+K]+	325.232558	174.6
[M+H-H2O]+	269.266660	169.7
[M+HCOO]-	331.267601	191.1
[M+CH3COO]-	345.283251	207.3
[M+Na-2H]-	307.244066	174.0
[M]+	286.26885142	184.5
[M]-	286.26994858	184.5

Literature stripe

literature stripe

Patent stripe

patents stripe