CID 406063

[phosphono(propylamino)methyl]phosphonic acid

Structural Information

Molecular Formula
C4H13NO6P2
SMILES
CCCNC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C4H13NO6P2/c1-2-3-5-4(12(6,7)8)13(9,10)11/h4-5H,2-3H2,1H3,(H2,6,7,8)(H2,9,10,11)
InChIKey
UOKUTISKLHJRGG-UHFFFAOYSA-N
Compound name
[phosphono(propylamino)methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

10
Patents

233.0218 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.02908 153.8
[M+Na]+ 256.01102 158.6
[M-H]- 232.01452 146.4
[M+NH4]+ 251.05562 169.2
[M+K]+ 271.98496 158.1
[M+H-H2O]+ 216.01906 145.2
[M+HCOO]- 278.02000 180.6
[M+CH3COO]- 292.03565 182.9
[M+Na-2H]- 253.99647 155.0
[M]+ 233.02125 154.0
[M]- 233.02235 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe