CID 5276572

Chembl197944

Structural Information

Molecular Formula
C8H14N2O6P2
SMILES
CCC1=NC(=CC=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H14N2O6P2/c1-2-6-4-3-5-7(9-6)10-8(17(11,12)13)18(14,15)16/h3-5,8H,2H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKey
QNHMOZOFKOENAZ-UHFFFAOYSA-N
Compound name
[[(6-ethylpyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

296.0327 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.03998 167.2
[M+Na]+ 319.02192 171.7
[M-H]- 295.02542 161.9
[M+NH4]+ 314.06652 178.4
[M+K]+ 334.99586 170.5
[M+H-H2O]+ 279.02996 156.5
[M+HCOO]- 341.03090 192.8
[M+CH3COO]- 355.04655 194.7
[M+Na-2H]- 317.00737 168.2
[M]+ 296.03215 166.6
[M]- 296.03325 166.6
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

No patent data available for this compound.