CID 3080359

Propanethioamide, n-methyl-3-((2-(phosphonothio)ethyl)amino)-, lithium salt, hydrate, (2:2:3)

Structural Information

Molecular Formula
C6H15N2O3PS2
SMILES
CNC(=S)CCNCCSP(=O)(O)O
InChI
InChI=1S/C6H15N2O3PS2/c1-7-6(13)2-3-8-4-5-14-12(9,10)11/h8H,2-5H2,1H3,(H,7,13)(H2,9,10,11)
InChIKey
YXNRCBPSYMKGFR-UHFFFAOYSA-N
Compound name
2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.02618 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03346 151.1
[M+Na]+ 281.01540 154.5
[M-H]- 257.01890 146.3
[M+NH4]+ 276.06000 166.3
[M+K]+ 296.98934 150.0
[M+H-H2O]+ 241.02344 142.3
[M+HCOO]- 303.02438 166.3
[M+CH3COO]- 317.04003 192.1
[M+Na-2H]- 279.00085 149.5
[M]+ 258.02563 151.7
[M]- 258.02673 151.7
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.