CID 53485810

737000-86-1

Structural Information

Molecular Formula

C₁₀H₁₉NS

SMILES

CCCCCCC[C@H](C)N=C=S

InChI

InChI=1S/C10H19NS/c1-3-4-5-6-7-8-10(2)11-9-12/h10H,3-8H2,1-2H3/t10-/m0/s1

InChIKey

MQPOQQFZEYBCRM-JTQLQIEISA-N

Compound name

(2S)-2-isothiocyanatononane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 185.12383 Da
Monoisotopic Mass: 5.4
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	144.0
[M+Na]+	208.113048	149.6
[M-H]-	184.116554	145.2
[M+NH4]+	203.157653	164.9
[M+K]+	224.086988	147.3
[M+H-H2O]+	168.121090	138.1
[M+HCOO]-	230.122031	162.8
[M+CH3COO]-	244.137681	189.0
[M+Na-2H]-	206.098496	145.0
[M]+	185.12328142	147.8
[M]-	185.12437858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.