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]+ 243.04678 150.2
[M+Na]+ 265.02872 155.2
[M-H]- 241.03222 148.9
[M+NH4]+ 260.07332 166.6
[M+K]+ 281.00266 151.8
[M+H-H2O]+ 225.03676 143.5
[M+HCOO]- 287.03770 162.3
[M+CH3COO]- 301.05335 190.9
[M+Na-2H]- 263.01417 151.4
[M]+ 242.03895 153.3
[M]- 242.04005 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.