CID 3853726

7097-89-4

Structural Information

Molecular Formula

C₅H₁₀N₂S

SMILES

CN(C)CCN=C=S

InChI

InChI=1S/C5H10N2S/c1-7(2)4-3-6-5-8/h3-4H2,1-2H3

InChIKey

XNBOXPBFVNNCFD-UHFFFAOYSA-N

Compound name

2-isothiocyanato-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 149
Patents: 130.05647 Da
Monoisotopic Mass: 1.6
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]+	131.06375	128.2
[M+Na]+	153.04569	137.5
[M+NH4]+	148.09029	137.0
[M+K]+	169.01963	129.6
[M-H]-	129.04919	129.9
[M+Na-2H]-	151.03114	132.5
[M]+	130.05592	130.2
[M]-	130.05702	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe