CID 127198

Thiosultap

Structural Information

Molecular Formula

C₅H₁₃NO₆S₄

SMILES

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

InChI

InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)

InChIKey

PYNKFIVDSJSNGL-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-1,3-bis(sulfosulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 12
References: 18737
Patents: 310.9626 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]+	311.969876	169.1
[M+Na]+	333.951818	171.9
[M-H]-	309.955324	164.0
[M+NH4]+	328.996423	180.2
[M+K]+	349.925758	164.3
[M+H-H2O]+	293.959860	161.9
[M+HCOO]-	355.960801	165.2
[M+CH3COO]-	369.976451	198.2
[M+Na-2H]-	331.937266	170.8
[M]+	310.96205142	168.8
[M]-	310.96314858	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe