CID 15787937

1,8-octanediphosphonic acid

Structural Information

Molecular Formula
C8H20O6P2
SMILES
C(CCCCP(=O)(O)O)CCCP(=O)(O)O
InChI
InChI=1S/C8H20O6P2/c9-15(10,11)7-5-3-1-2-4-6-8-16(12,13)14/h1-8H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
VRAVNKVHQXXAQW-UHFFFAOYSA-N
Compound name
8-phosphonooctylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

274.07352 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08080 170.7
[M+Na]+ 297.06274 175.1
[M-H]- 273.06624 162.6
[M+NH4]+ 292.10734 156.0
[M+K]+ 313.03668 173.0
[M+H-H2O]+ 257.07078 161.8
[M+HCOO]- 319.07172 177.3
[M+CH3COO]- 333.08737 188.8
[M+Na-2H]- 295.04819 170.7
[M]+ 274.07297 174.1
[M]- 274.07407 174.1
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