CID 113818

S-(2-((3-aminopropyl)amino)-2-methyl)propyl dihydrogen phosphorothioate hydrate (2:2:5)

Structural Information

Molecular Formula
C7H19N2O3PS
SMILES
CC(CNCCCN)CSP(=O)(O)O
InChI
InChI=1S/C7H19N2O3PS/c1-7(5-9-4-2-3-8)6-14-13(10,11)12/h7,9H,2-6,8H2,1H3,(H2,10,11,12)
InChIKey
OXQQVTHCWSCWTC-UHFFFAOYSA-N
Compound name
[3-(3-aminopropylamino)-2-methylpropyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.0854 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.09268 154.6
[M+Na]+ 265.07462 157.9
[M-H]- 241.07812 149.7
[M+NH4]+ 260.11922 170.5
[M+K]+ 281.04856 155.4
[M+H-H2O]+ 225.08266 146.3
[M+HCOO]- 287.08360 174.5
[M+CH3COO]- 301.09925 191.5
[M+Na-2H]- 263.06007 152.9
[M]+ 242.08485 155.2
[M]- 242.08595 155.2
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.