CID 25836

Hexyl 2-thiocyanatoacetate

Structural Information

Molecular Formula

C₉H₁₅NO₂S

SMILES

CCCCCCOC(=O)CSC#N

InChI

InChI=1S/C9H15NO2S/c1-2-3-4-5-6-12-9(11)7-13-8-10/h2-7H2,1H3

InChIKey

USSDLSWIXCOFDV-UHFFFAOYSA-N

Compound name

hexyl 2-thiocyanatoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 201.08235 Da
Monoisotopic Mass: 3.2
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]+	202.08963	144.3
[M+Na]+	224.07157	152.5
[M-H]-	200.07507	145.6
[M+NH4]+	219.11617	162.5
[M+K]+	240.04551	151.6
[M+H-H2O]+	184.07961	132.6
[M+HCOO]-	246.08055	158.6
[M+CH3COO]-	260.09620	196.4
[M+Na-2H]-	222.05702	145.8
[M]+	201.08180	145.0
[M]-	201.08290	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe