CID 4395717

Lauryl alcohol diphosphonic acid

Structural Information

Molecular Formula
C12H28O7P2
SMILES
CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)
InChIKey
KKVZONPEMODBBG-UHFFFAOYSA-N
Compound name
(1-hydroxy-1-phosphonododecyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

822
Patents

346.131 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13828 172.1
[M+Na]+ 369.12022 171.5
[M-H]- 345.12372 167.6
[M+NH4]+ 364.16482 167.6
[M+K]+ 385.09416 164.8
[M+H-H2O]+ 329.12826 183.7
[M+HCOO]- 391.12920 186.8
[M+CH3COO]- 405.14485 201.2
[M+Na-2H]- 367.10567 157.2
[M]+ 346.13045 167.8
[M]- 346.13155 167.8
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