CID 97659

1-propanamine, 3-(dodecylthio)-

Structural Information

Molecular Formula

C₁₅H₃₃NS

SMILES

CCCCCCCCCCCCSCCCN

InChI

InChI=1S/C15H33NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-16H2,1H3

InChIKey

AJJBNKUPXKYSKX-UHFFFAOYSA-N

Compound name

3-dodecylsulfanylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 43
Patents: 259.23337 Da
Monoisotopic Mass: 5.9
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]+	260.24065	167.4
[M+Na]+	282.22259	169.9
[M-H]-	258.22609	165.4
[M+NH4]+	277.26719	184.4
[M+K]+	298.19653	165.8
[M+H-H2O]+	242.23063	160.4
[M+HCOO]-	304.23157	183.0
[M+CH3COO]-	318.24722	202.3
[M+Na-2H]-	280.20804	165.6
[M]+	259.23282	172.2
[M]-	259.23392	172.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe