CID 166789

Aminopropyl thiosulfuric acid

Structural Information

Molecular Formula

C₃H₉NO₃S₂

SMILES

C(CN)CSS(=O)(=O)O

InChI

InChI=1S/C3H9NO3S2/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)

InChIKey

DQYVZPQBQAIGNV-UHFFFAOYSA-N

Compound name

1-amino-3-sulfosulfanylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 347
Patents: 171.00238 Da
Monoisotopic Mass: -3.3
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]+	172.00966	131.9
[M+Na]+	193.99160	139.1
[M-H]-	169.99510	130.1
[M+NH4]+	189.03620	151.1
[M+K]+	209.96554	135.4
[M+H-H2O]+	153.99964	126.8
[M+HCOO]-	216.00058	143.3
[M+CH3COO]-	230.01623	173.2
[M+Na-2H]-	191.97705	134.0
[M]+	171.00183	133.0
[M]-	171.00293	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe