CID 2330679

Methyl 6-isothiocyanatohexanoate

Structural Information

Molecular Formula

C₈H₁₃NO₂S

SMILES

COC(=O)CCCCCN=C=S

InChI

InChI=1S/C8H13NO2S/c1-11-8(10)5-3-2-4-6-9-7-12/h2-6H2,1H3

InChIKey

ARBFBXWBDZCPFW-UHFFFAOYSA-N

Compound name

methyl 6-isothiocyanatohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 187.0667 Da
Monoisotopic Mass: 2.5
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]+	188.07398	143.4
[M+Na]+	210.05592	152.0
[M+NH4]+	205.10052	150.5
[M+K]+	226.02986	144.2
[M-H]-	186.05942	142.9
[M+Na-2H]-	208.04137	145.7
[M]+	187.06615	144.6
[M]-	187.06725	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe