CID 263213

1-docosanethiol

Structural Information

Molecular Formula

C₂₂H₄₆S

SMILES

CCCCCCCCCCCCCCCCCCCCCCS

InChI

InChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

InChIKey

NNZMLOHQRXHPOZ-UHFFFAOYSA-N

Compound name

docosane-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 420
Patents: 342.33203 Da
Monoisotopic Mass: 11.5
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]+	343.33931	193.6
[M+Na]+	365.32125	194.2
[M-H]-	341.32475	191.0
[M+NH4]+	360.36585	208.0
[M+K]+	381.29519	188.8
[M+H-H2O]+	325.32929	185.9
[M+HCOO]-	387.33023	206.8
[M+CH3COO]-	401.34588	219.1
[M+Na-2H]-	363.30670	189.1
[M]+	342.33148	203.0
[M]-	342.33258	203.0

Literature stripe

literature stripe

Patent stripe

patents stripe