CID 141351

27421-70-1

Structural Information

Molecular Formula

C₆H₁₂N₂S

SMILES

CN(C)CCCN=C=S

InChI

InChI=1S/C6H12N2S/c1-8(2)5-3-4-7-6-9/h3-5H2,1-2H3

InChIKey

LDXHWJITNCSIJC-UHFFFAOYSA-N

Compound name

3-isothiocyanato-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 144.07211 Da
Monoisotopic Mass: 2.0
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]+	145.07939	132.5
[M+Na]+	167.06133	141.6
[M+NH4]+	162.10593	141.1
[M+K]+	183.03527	133.4
[M-H]-	143.06483	134.1
[M+Na-2H]-	165.04678	136.5
[M]+	144.07156	134.4
[M]-	144.07266	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe