CID 1629

3-(phosphonomethyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C7H8NO5P
SMILES
C1=CC(=C(N=C1)C(=O)O)CP(=O)(O)O
InChI
InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
InChIKey
ROSWJUKEABEPFJ-UHFFFAOYSA-N
Compound name
3-(phosphonomethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

217.014 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.02128 144.5
[M+Na]+ 240.00322 151.9
[M-H]- 216.00672 142.0
[M+NH4]+ 235.04782 159.9
[M+K]+ 255.97716 150.2
[M+H-H2O]+ 200.01126 136.6
[M+HCOO]- 262.01220 167.8
[M+CH3COO]- 276.02785 178.3
[M+Na-2H]- 237.98867 147.5
[M]+ 217.01345 144.7
[M]- 217.01455 144.7
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