CID 117096

N-formyl-n'-(diphosphonomethyl)piperazine

Structural Information

Molecular Formula
C6H14N2O7P2
SMILES
C1CN(CCN1C=O)C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H14N2O7P2/c9-5-7-1-3-8(4-2-7)6(16(10,11)12)17(13,14)15/h5-6H,1-4H2,(H2,10,11,12)(H2,13,14,15)
InChIKey
JZELOBUUSSNRTI-UHFFFAOYSA-N
Compound name
[(4-formylpiperazin-1-yl)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.02762 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03490 162.1
[M+Na]+ 311.01684 165.5
[M-H]- 287.02034 154.7
[M+NH4]+ 306.06144 172.3
[M+K]+ 326.99078 165.3
[M+H-H2O]+ 271.02488 151.7
[M+HCOO]- 333.02582 182.2
[M+CH3COO]- 347.04147 188.8
[M+Na-2H]- 309.00229 161.8
[M]+ 288.02707 158.8
[M]- 288.02817 158.8
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.