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: 157
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]+	145.079386	130.0
[M+Na]+	167.061328	136.8
[M-H]-	143.064834	133.3
[M+NH4]+	162.105933	152.8
[M+K]+	183.035268	136.3
[M+H-H2O]+	127.069370	124.0
[M+HCOO]-	189.070311	152.4
[M+CH3COO]-	203.085961	184.4
[M+Na-2H]-	165.046776	133.8
[M]+	144.07156142	133.3
[M]-	144.07265858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe