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

6
Annotation Hits: 272
References: 55881
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]+	203.18280	151.0
[M+Na]+	225.16474	160.8
[M+NH4]+	220.20934	159.8
[M+K]+	241.13868	150.5
[M-H]-	201.16824	151.8
[M+Na-2H]-	223.15019	153.7
[M]+	202.17497	153.1
[M]-	202.17607	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe