CID 406069

[(cyclopropylamino)-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C4H11NO6P2
SMILES
C1CC1NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C4H11NO6P2/c6-12(7,8)4(13(9,10)11)5-3-1-2-3/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)
InChIKey
UGPXWDIZFKGVEG-UHFFFAOYSA-N
Compound name
[(cyclopropylamino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

231.00616 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01344 146.3
[M+Na]+ 253.99538 153.0
[M-H]- 229.99888 143.5
[M+NH4]+ 249.03998 157.2
[M+K]+ 269.96932 150.3
[M+H-H2O]+ 214.00342 137.8
[M+HCOO]- 276.00436 173.0
[M+CH3COO]- 290.02001 184.7
[M+Na-2H]- 251.98083 148.6
[M]+ 231.00561 148.2
[M]- 231.00671 148.2
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