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

literature stripe

Patent stripe

patents stripe