CID 92084

Azacycloheptane-2,2-diphosphonic acid

Structural Information

Molecular Formula
C6H15NO6P2
SMILES
C1CCC(NCC1)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H15NO6P2/c8-14(9,10)6(15(11,12)13)4-2-1-3-5-7-6/h7H,1-5H2,(H2,8,9,10)(H2,11,12,13)
InChIKey
BYOBJKVGOIXVED-UHFFFAOYSA-N
Compound name
(2-phosphonoazepan-2-yl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

2612
Patents

259.03748 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04476 155.8
[M+Na]+ 282.02670 157.4
[M-H]- 258.03020 149.8
[M+NH4]+ 277.07130 168.7
[M+K]+ 298.00064 160.8
[M+H-H2O]+ 242.03474 146.9
[M+HCOO]- 304.03568 175.4
[M+CH3COO]- 318.05133 181.5
[M+Na-2H]- 280.01215 157.6
[M]+ 259.03693 147.4
[M]- 259.03803 147.4
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