CID 89583

Propanethiol, 3-guanidino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C4H11N3O3S2
SMILES
C(CN=C(N)N)CSS(=O)(=O)O
InChI
InChI=1S/C4H11N3O3S2/c5-4(6)7-2-1-3-11-12(8,9)10/h1-3H2,(H4,5,6,7)(H,8,9,10)
InChIKey
KMRUMDCKCWFUAW-UHFFFAOYSA-N
Compound name
1-(diaminomethylideneamino)-3-sulfosulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.02419 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03147 141.4
[M+Na]+ 236.01341 146.5
[M-H]- 212.01691 139.7
[M+NH4]+ 231.05801 158.2
[M+K]+ 251.98735 142.6
[M+H-H2O]+ 196.02145 134.6
[M+HCOO]- 258.02239 154.0
[M+CH3COO]- 272.03804 187.5
[M+Na-2H]- 233.99886 142.8
[M]+ 213.02364 140.4
[M]- 213.02474 140.4
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.