CID 90724

Brn 3053114

Structural Information

Molecular Formula
C6H15N3O3S2
SMILES
CC(C)NC(=NCCSS(=O)(=O)O)N
InChI
InChI=1S/C6H15N3O3S2/c1-5(2)9-6(7)8-3-4-13-14(10,11)12/h5H,3-4H2,1-2H3,(H3,7,8,9)(H,10,11,12)
InChIKey
IVKYJUDNDGNWHL-UHFFFAOYSA-N
Compound name
2-[[N'-(2-sulfosulfanylethyl)carbamimidoyl]amino]propane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05548 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.062756 150.6
[M+Na]+ 264.044698 154.6
[M-H]- 240.048204 149.1
[M+NH4]+ 259.089303 166.6
[M+K]+ 280.018638 151.2
[M+H-H2O]+ 224.052740 143.5
[M+HCOO]- 286.053681 162.1
[M+CH3COO]- 300.069331 194.1
[M+Na-2H]- 262.030146 151.1
[M]+ 241.05493142 150.7
[M]- 241.05602858 150.7
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.