CID 405400

53019-19-5

Structural Information

Molecular Formula
C8H20O7P2
SMILES
CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H20O7P2/c1-2-3-4-5-6-7-8(9,16(10,11)12)17(13,14)15/h9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKey
ITCAYUFDTCVNTE-UHFFFAOYSA-N
Compound name
(1-hydroxy-1-phosphonooctyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

39
Patents

290.06842 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07570 174.2
[M+Na]+ 313.05764 178.1
[M-H]- 289.06114 154.2
[M+NH4]+ 308.10224 152.8
[M+K]+ 329.03158 176.6
[M+H-H2O]+ 273.06568 165.9
[M+HCOO]- 335.06662 173.5
[M+CH3COO]- 349.08227 189.3
[M+Na-2H]- 311.04309 175.7
[M]+ 290.06787 176.3
[M]- 290.06897 176.3
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.