CID 3078750

Bis(2-thiophosphatoethyl)amine tetrahydrate

Structural Information

Molecular Formula
C4H13NO6P2S2
SMILES
C(CSP(=O)(O)O)NCCSP(=O)(O)O
InChI
InChI=1S/C4H13NO6P2S2/c6-12(7,8)14-3-1-5-2-4-15-13(9,10)11/h5H,1-4H2,(H2,6,7,8)(H2,9,10,11)
InChIKey
BSYDSZJNEYXRQH-UHFFFAOYSA-N
Compound name
2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.96594 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.97322 155.2
[M+Na]+ 319.95516 158.1
[M-H]- 295.95866 146.6
[M+NH4]+ 314.99976 167.8
[M+K]+ 335.92910 154.1
[M+H-H2O]+ 279.96320 144.5
[M+HCOO]- 341.96414 173.3
[M+CH3COO]- 355.97979 190.6
[M+Na-2H]- 317.94061 154.7
[M]+ 296.96539 157.0
[M]- 296.96649 157.0
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.