CID 18913386

73384-94-8

Structural Information

Molecular Formula
C5H13NO8P2
SMILES
CC(NCCC(=O)O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C5H13NO8P2/c1-5(15(9,10)11,16(12,13)14)6-3-2-4(7)8/h6H,2-3H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKey
VPRHJIQBWBXGNE-UHFFFAOYSA-N
Compound name
3-(1,1-diphosphonoethylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40
Patents

277.01163 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.01891 160.8
[M+Na]+ 300.00085 164.7
[M-H]- 276.00435 155.4
[M+NH4]+ 295.04545 149.8
[M+K]+ 315.97479 164.7
[M+H-H2O]+ 260.00889 152.4
[M+HCOO]- 322.00983 166.3
[M+CH3COO]- 336.02548 188.1
[M+Na-2H]- 297.98630 163.7
[M]+ 277.01108 146.6
[M]- 277.01218 146.6
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

patents stripe