CID 22323437

1,12-dodecanediylbis(phosphonic acid)

Structural Information

Molecular Formula
C12H28O6P2
SMILES
C(CCCCCCP(=O)(O)O)CCCCCP(=O)(O)O
InChI
InChI=1S/C12H28O6P2/c13-19(14,15)11-9-7-5-3-1-2-4-6-8-10-12-20(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18)
InChIKey
BEPFDRNIALBIKQ-UHFFFAOYSA-N
Compound name
12-phosphonododecylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

375
Patents

330.1361 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14338 189.4
[M+Na]+ 353.12532 192.1
[M-H]- 329.12882 168.2
[M+NH4]+ 348.16992 170.9
[M+K]+ 369.09926 189.1
[M+H-H2O]+ 313.13336 179.7
[M+HCOO]- 375.13430 190.8
[M+CH3COO]- 389.14995 200.8
[M+Na-2H]- 351.11077 187.5
[M]+ 330.13555 170.4
[M]- 330.13665 170.4
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