CID 5276520

(1-hydroxyheptane-1,1-diyl)bis(phosphonic acid)

Structural Information

Molecular Formula
C7H18O7P2
SMILES
CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKey
IJEGNOYPWRBKAE-UHFFFAOYSA-N
Compound name
(1-hydroxy-1-phosphonoheptyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

28
Patents

276.05276 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06004 169.5
[M+Na]+ 299.04198 173.9
[M-H]- 275.04548 160.4
[M+NH4]+ 294.08658 149.1
[M+K]+ 315.01592 172.5
[M+H-H2O]+ 259.05002 161.4
[M+HCOO]- 321.05096 170.1
[M+CH3COO]- 335.06661 186.3
[M+Na-2H]- 297.02743 171.5
[M]+ 276.05221 171.2
[M]- 276.05331 171.2
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