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: 127
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]+	186.131106	143.2
[M+Na]+	208.113048	149.0
[M-H]-	184.116554	144.3
[M+NH4]+	203.157653	164.1
[M+K]+	224.086988	146.3
[M+H-H2O]+	168.121090	137.2
[M+HCOO]-	230.122031	163.0
[M+CH3COO]-	244.137681	188.3
[M+Na-2H]-	206.098496	145.4
[M]+	185.12328142	147.6
[M]-	185.12437858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe