CID 2772281

Diethyl(2-isothiocyanatoethyl)amine

Structural Information

Molecular Formula

C₇H₁₄N₂S

SMILES

CCN(CC)CCN=C=S

InChI

InChI=1S/C7H14N2S/c1-3-9(4-2)6-5-8-7-10/h3-6H2,1-2H3

InChIKey

LASJRIHCUCYPGY-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-isothiocyanatoethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 158.08777 Da
Monoisotopic Mass: 2.4
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]+	159.09505	134.5
[M+Na]+	181.07699	140.8
[M-H]-	157.08049	137.6
[M+NH4]+	176.12159	156.7
[M+K]+	197.05093	140.1
[M+H-H2O]+	141.08503	128.2
[M+HCOO]-	203.08597	156.6
[M+CH3COO]-	217.10162	187.4
[M+Na-2H]-	179.06244	137.8
[M]+	158.08722	138.2
[M]-	158.08832	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe