CID 2773804

1,5-pentylenediphosphonic acid

Structural Information

Molecular Formula
C5H14O6P2
SMILES
C(CCP(=O)(O)O)CCP(=O)(O)O
InChI
InChI=1S/C5H14O6P2/c6-12(7,8)4-2-1-3-5-13(9,10)11/h1-5H2,(H2,6,7,8)(H2,9,10,11)
InChIKey
QRKINCQKOGXVEO-UHFFFAOYSA-N
Compound name
5-phosphonopentylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2773
Patents

232.02657 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03385 156.5
[M+Na]+ 255.01579 162.1
[M-H]- 231.01929 148.9
[M+NH4]+ 250.06039 172.4
[M+K]+ 270.98973 160.8
[M+H-H2O]+ 215.02383 148.2
[M+HCOO]- 277.02477 183.0
[M+CH3COO]- 291.04042 179.7
[M+Na-2H]- 253.00124 158.0
[M]+ 232.02602 158.8
[M]- 232.02712 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

literature stripe

Patent stripe

patents stripe