CID 3853726

(2-isothiocyanatoethyl)dimethylamine

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: 164
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	125.6
[M+Na]+	153.04569	132.7
[M-H]-	129.04919	129.0
[M+NH4]+	148.09029	148.9
[M+K]+	169.01963	132.5
[M+H-H2O]+	113.05373	119.7
[M+HCOO]-	175.05467	148.3
[M+CH3COO]-	189.07032	181.4
[M+Na-2H]-	151.03114	129.8
[M]+	130.05592	128.5
[M]-	130.05702	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe