CID 406072

[(cyclooctylamino)-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C9H21NO6P2
SMILES
C1CCCC(CCC1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H21NO6P2/c11-17(12,13)9(18(14,15)16)10-8-6-4-2-1-3-5-7-8/h8-10H,1-7H2,(H2,11,12,13)(H2,14,15,16)
InChIKey
YLTFIVZSTCIQHV-UHFFFAOYSA-N
Compound name
[(cyclooctylamino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

14
Patents

301.0844 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09168 156.1
[M+Na]+ 324.07362 158.4
[M-H]- 300.07712 154.1
[M+NH4]+ 319.11822 161.8
[M+K]+ 340.04756 159.1
[M+H-H2O]+ 284.08166 151.1
[M+HCOO]- 346.08260 166.2
[M+CH3COO]- 360.09825 227.1
[M+Na-2H]- 322.05907 154.4
[M]+ 301.08385 153.6
[M]- 301.08495 153.6
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