CID 80666

Butylene-1,4-bisisothiourea dihydrobromide

Structural Information

Molecular Formula

C₆H₁₄N₄S₂

SMILES

C(CCSC(=N)N)CSC(=N)N

InChI

InChI=1S/C6H14N4S2/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,7,8)(H3,9,10)

InChIKey

PTMXPRBEWOQFQC-UHFFFAOYSA-N

Compound name

4-carbamimidoylsulfanylbutyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 206.066 Da
Monoisotopic Mass: 0.8
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]+	207.07328	141.5
[M+Na]+	229.05522	144.9
[M-H]-	205.05872	139.5
[M+NH4]+	224.09982	158.5
[M+K]+	245.02916	139.9
[M+H-H2O]+	189.06326	134.0
[M+HCOO]-	251.06420	153.8
[M+CH3COO]-	265.07985	192.9
[M+Na-2H]-	227.04067	140.4
[M]+	206.06545	136.9
[M]-	206.06655	136.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.