CID 79512

Propane diisothiourea dihydrobromide

Structural Information

Molecular Formula
C5H12N4S2
SMILES
C(CSC(=N)N)CSC(=N)N
InChI
InChI=1S/C5H12N4S2/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2,(H3,6,7)(H3,8,9)
InChIKey
LEJAROVVOZZNSE-UHFFFAOYSA-N
Compound name
3-carbamimidoylsulfanylpropyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

192.05034 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05762 137.5
[M+Na]+ 215.03956 141.3
[M-H]- 191.04306 135.7
[M+NH4]+ 210.08416 155.0
[M+K]+ 231.01350 136.6
[M+H-H2O]+ 175.04760 130.2
[M+HCOO]- 237.04854 150.1
[M+CH3COO]- 251.06419 190.0
[M+Na-2H]- 213.02501 136.8
[M]+ 192.04979 132.6
[M]- 192.05089 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.