CID 2758240

3-(diethylamino)propyl isothiocyanate

Structural Information

Molecular Formula

C₈H₁₆N₂S

SMILES

CCN(CC)CCCN=C=S

InChI

InChI=1S/C8H16N2S/c1-3-10(4-2)7-5-6-9-8-11/h3-7H2,1-2H3

InChIKey

QPBVKSLJBRCKIF-UHFFFAOYSA-N

Compound name

N,N-diethyl-3-isothiocyanatopropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 286
Patents: 172.10342 Da
Monoisotopic Mass: 2.7
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]+	173.11070	141.0
[M+Na]+	195.09264	149.7
[M+NH4]+	190.13724	149.3
[M+K]+	211.06658	141.1
[M-H]-	171.09614	142.6
[M+Na-2H]-	193.07809	144.6
[M]+	172.10287	142.9
[M]-	172.10397	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe