CID 8195

1-dodecanethiol

Structural Information

Molecular Formula

C₁₂H₂₆S

SMILES

CCCCCCCCCCCCS

InChI

InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

InChIKey

WNAHIZMDSQCWRP-UHFFFAOYSA-N

Compound name

dodecane-1-thiol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 272
References: 147489
Patents: 202.17552 Da
Monoisotopic Mass: 6.1
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]+	203.182796	150.5
[M+Na]+	225.164738	155.4
[M-H]-	201.168244	150.0
[M+NH4]+	220.209343	170.6
[M+K]+	241.138678	152.7
[M+H-H2O]+	185.172780	144.8
[M+HCOO]-	247.173721	166.9
[M+CH3COO]-	261.189371	189.5
[M+Na-2H]-	223.150186	150.9
[M]+	202.17497142	156.2
[M]-	202.17606858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe