CID 6455904

Einecs 269-977-0

Structural Information

Molecular Formula
C7H22N3O9P3
SMILES
C(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)N
InChI
InChI=1S/C7H22N3O9P3/c8-1-2-9(5-20(11,12)13)3-4-10(6-21(14,15)16)7-22(17,18)19/h1-8H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKey
SFEHKDLCTQDDRI-UHFFFAOYSA-N
Compound name
[2-aminoethyl-[2-[bis(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

385.0569 Da
Monoisotopic Mass

-12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06418 180.7
[M+Na]+ 408.04612 184.1
[M-H]- 384.04962 187.6
[M+NH4]+ 403.09072 179.6
[M+K]+ 424.02006 172.0
[M+H-H2O]+ 368.05416 152.0
[M+HCOO]- 430.05510 188.3
[M+CH3COO]- 444.07075 217.6
[M+Na-2H]- 406.03157 165.3
[M]+ 385.05635 169.3
[M]- 385.05745 169.3
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.