CID 218164

S-((n-(3-methoxypropyl)amidino)methyl) hydrogen thiosulfate hydrate

Structural Information

Molecular Formula
C6H14N2O4S2
SMILES
COCCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C6H14N2O4S2/c1-12-4-2-3-8-6(7)5-13-14(9,10)11/h2-5H2,1H3,(H2,7,8)(H,9,10,11)
InChIKey
XMIVRYNNGALYOJ-UHFFFAOYSA-N
Compound name
1-[(1-amino-2-sulfosulfanylethylidene)amino]-3-methoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.0395 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.046776 150.2
[M+Na]+ 265.028718 155.2
[M-H]- 241.032224 148.9
[M+NH4]+ 260.073323 166.6
[M+K]+ 281.002658 151.8
[M+H-H2O]+ 225.036760 143.5
[M+HCOO]- 287.037701 162.3
[M+CH3COO]- 301.053351 190.9
[M+Na-2H]- 263.014166 151.4
[M]+ 242.03895142 153.3
[M]- 242.04004858 153.3
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.