CID 3080350

Propanethioamide, 3-((2-(phosphonothio)ethyl)amino)-, lithium salt, hydrate, (1:1:3)

Structural Information

Molecular Formula
C5H13N2O3PS2
SMILES
C(CNCCSP(=O)(O)O)C(=S)N
InChI
InChI=1S/C5H13N2O3PS2/c6-5(12)1-2-7-3-4-13-11(8,9)10/h7H,1-4H2,(H2,6,12)(H2,8,9,10)
InChIKey
NRCOYHJDRQUVCY-UHFFFAOYSA-N
Compound name
2-[(3-amino-3-sulfanylidenepropyl)amino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.01053 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.01781 146.8
[M+Na]+ 266.99975 150.5
[M-H]- 243.00325 141.5
[M+NH4]+ 262.04435 162.2
[M+K]+ 282.97369 145.8
[M+H-H2O]+ 227.00779 138.1
[M+HCOO]- 289.00873 161.6
[M+CH3COO]- 303.02438 189.3
[M+Na-2H]- 264.98520 144.6
[M]+ 244.00998 146.0
[M]- 244.01108 146.0
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.