CID 92479

Brn 2448395

Structural Information

Molecular Formula
C6H17N2O4PS
SMILES
C(CN)CNCC(CSP(=O)(O)O)O
InChI
InChI=1S/C6H17N2O4PS/c7-2-1-3-8-4-6(9)5-14-13(10,11)12/h6,8-9H,1-5,7H2,(H2,10,11,12)
InChIKey
NMTZXNJYQSPJGV-UHFFFAOYSA-N
Compound name
[3-(3-aminopropylamino)-2-hydroxypropyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.06467 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07195 152.6
[M+Na]+ 267.05389 155.6
[M-H]- 243.05739 146.3
[M+NH4]+ 262.09849 167.4
[M+K]+ 283.02783 153.0
[M+H-H2O]+ 227.06193 144.3
[M+HCOO]- 289.06287 171.4
[M+CH3COO]- 303.07852 188.4
[M+Na-2H]- 265.03934 151.1
[M]+ 244.06412 152.2
[M]- 244.06522 152.2
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.