CID 377608

1,1-diethoxy-2-isothiocyanatoethane

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

CCOC(CN=C=S)OCC

InChI

InChI=1S/C7H13NO2S/c1-3-9-7(10-4-2)5-8-6-11/h7H,3-5H2,1-2H3

InChIKey

HPRRRCJCXROIAC-UHFFFAOYSA-N

Compound name

1,1-diethoxy-2-isothiocyanatoethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 175.0667 Da
Monoisotopic Mass: 2.2
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]+	176.07398	139.4
[M+Na]+	198.05592	148.1
[M+NH4]+	193.10052	146.9
[M+K]+	214.02986	140.6
[M-H]-	174.05942	139.1
[M+Na-2H]-	196.04137	142.0
[M]+	175.06615	140.7
[M]-	175.06725	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe