CID 123217

Nonyl isothiocyanate

Structural Information

Molecular Formula

C₁₀H₁₉NS

SMILES

CCCCCCCCCN=C=S

InChI

InChI=1S/C10H19NS/c1-2-3-4-5-6-7-8-9-11-10-12/h2-9H2,1H3

InChIKey

GSAYWRFRZHSPQB-UHFFFAOYSA-N

Compound name

1-isothiocyanatononane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 106
Patents: 185.12383 Da
Monoisotopic Mass: 5.6
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]+	186.13111	145.5
[M+Na]+	208.11305	154.9
[M+NH4]+	203.15765	153.8
[M+K]+	224.08699	144.9
[M-H]-	184.11655	146.5
[M+Na-2H]-	206.09850	148.6
[M]+	185.12328	147.4
[M]-	185.12438	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe