CID 405390

[azepan-1-yl(phosphono)methyl]phosphonic acid

Structural Information

Molecular Formula
C7H17NO6P2
SMILES
C1CCCN(CC1)C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-5-3-1-2-4-6-8/h7H,1-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
ZHTLUMYTKGBLAN-UHFFFAOYSA-N
Compound name
[azepan-1-yl(phosphono)methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

273.0531 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06038 157.0
[M+Na]+ 296.04232 157.5
[M-H]- 272.04582 152.1
[M+NH4]+ 291.08692 168.2
[M+K]+ 312.01626 162.3
[M+H-H2O]+ 256.05036 147.2
[M+HCOO]- 318.05130 177.1
[M+CH3COO]- 332.06695 187.6
[M+Na-2H]- 294.02777 156.5
[M]+ 273.05255 149.8
[M]- 273.05365 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.