CID 3078317

Brn 5916349

Structural Information

Molecular Formula

C₆H₁₆N₂S

SMILES

CC(CNCCCN)S

InChI

InChI=1S/C6H16N2S/c1-6(9)5-8-4-2-3-7/h6,8-9H,2-5,7H2,1H3

InChIKey

ISCBSCQIKBVQJB-UHFFFAOYSA-N

Compound name

1-(3-aminopropylamino)propane-2-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 148.10342 Da
Monoisotopic Mass: -0.1
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]+	149.11070	132.9
[M+Na]+	171.09264	138.0
[M-H]-	147.09614	132.4
[M+NH4]+	166.13724	153.8
[M+K]+	187.06658	136.5
[M+H-H2O]+	131.10068	127.1
[M+HCOO]-	193.10162	151.2
[M+CH3COO]-	207.11727	180.9
[M+Na-2H]-	169.07809	134.6
[M]+	148.10287	132.7
[M]-	148.10397	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe