CID 2773795

1,6-hexylenediphosphonic acid

Structural Information

Molecular Formula
C6H16O6P2
SMILES
C(CCCP(=O)(O)O)CCP(=O)(O)O
InChI
InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)
InChIKey
WDYVUKGVKRZQNM-UHFFFAOYSA-N
Compound name
6-phosphonohexylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22960
Patents

246.0422 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.049476 161.3
[M+Na]+ 269.031418 166.5
[M-H]- 245.034924 153.5
[M+NH4]+ 264.076023 176.6
[M+K]+ 285.005358 164.9
[M+H-H2O]+ 229.039460 152.8
[M+HCOO]- 291.040401 187.4
[M+CH3COO]- 305.056051 182.7
[M+Na-2H]- 267.016866 162.2
[M]+ 246.04165142 163.9
[M]- 246.04274858 163.9
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