CID 118882

Brn 2297561

Structural Information

Molecular Formula
C9H24N2O6P2S2
SMILES
C(CNCCCSP(=O)(O)O)CNCCCSP(=O)(O)O
InChI
InChI=1S/C9H24N2O6P2S2/c12-18(13,14)20-8-2-6-10-4-1-5-11-7-3-9-21-19(15,16)17/h10-11H,1-9H2,(H2,12,13,14)(H2,15,16,17)
InChIKey
LZXUGCWQXVQIDR-UHFFFAOYSA-N
Compound name
3-[3-(3-phosphonosulfanylpropylamino)propylamino]propylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0551 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06238 176.4
[M+Na]+ 405.04432 176.0
[M-H]- 381.04782 166.5
[M+NH4]+ 400.08892 183.5
[M+K]+ 421.01826 171.0
[M+H-H2O]+ 365.05236 164.3
[M+HCOO]- 427.05330 201.0
[M+CH3COO]- 441.06895 210.5
[M+Na-2H]- 403.02977 175.1
[M]+ 382.05455 178.8
[M]- 382.05565 178.8
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.