CID 66118

Dodecyl isothiocyanate

Structural Information

Molecular Formula

C₁₃H₂₅NS

SMILES

CCCCCCCCCCCCN=C=S

InChI

InChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

InChIKey

LPVQVNLMFKGGCH-UHFFFAOYSA-N

Compound name

1-isothiocyanatododecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 225
Patents: 227.17078 Da
Monoisotopic Mass: 7.2
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]+	228.178056	156.3
[M+Na]+	250.159998	160.8
[M-H]-	226.163504	156.8
[M+NH4]+	245.204603	175.6
[M+K]+	266.133938	157.4
[M+H-H2O]+	210.168040	149.7
[M+HCOO]-	272.168981	175.1
[M+CH3COO]-	286.184631	197.3
[M+Na-2H]-	248.145446	157.0
[M]+	227.17023142	161.8
[M]-	227.17132858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe