CID 90535

Decyl isothiocyanate

Structural Information

Molecular Formula

C₁₁H₂₁NS

SMILES

CCCCCCCCCCN=C=S

InChI

InChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-9-10-12-11-13/h2-10H2,1H3

InChIKey

HFWWGJSMDPUEFD-UHFFFAOYSA-N

Compound name

1-isothiocyanatodecane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 244
Patents: 199.13947 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]+	200.14675	147.5
[M+Na]+	222.12869	153.0
[M-H]-	198.13219	148.5
[M+NH4]+	217.17329	168.0
[M+K]+	238.10263	150.0
[M+H-H2O]+	182.13673	141.4
[M+HCOO]-	244.13767	167.1
[M+CH3COO]-	258.15332	191.3
[M+Na-2H]-	220.11414	149.3
[M]+	199.13892	152.4
[M]-	199.14002	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe