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	140.9
[M+Na]+	210.05592	147.4
[M-H]-	186.05942	142.4
[M+NH4]+	205.10052	161.5
[M+K]+	226.02986	145.9
[M+H-H2O]+	170.06396	135.0
[M+HCOO]-	232.06490	161.0
[M+CH3COO]-	246.08055	185.2
[M+Na-2H]-	208.04137	143.0
[M]+	187.06615	146.0
[M]-	187.06725	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe