CID 3074616

1-ethyl 4-((phosphono-3-pyridinylmethyl)amino)benzoate

Structural Information

Molecular Formula
C15H17N2O5P
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(C2=CN=CC=C2)P(=O)(O)O
InChI
InChI=1S/C15H17N2O5P/c1-2-22-15(18)11-5-7-13(8-6-11)17-14(23(19,20)21)12-4-3-9-16-10-12/h3-10,14,17H,2H2,1H3,(H2,19,20,21)
InChIKey
NJQVAKMWIIYXDB-UHFFFAOYSA-N
Compound name
[(4-ethoxycarbonylanilino)-pyridin-3-ylmethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0875 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09478 176.4
[M+Na]+ 359.07672 180.4
[M-H]- 335.08022 177.7
[M+NH4]+ 354.12132 186.5
[M+K]+ 375.05066 178.2
[M+H-H2O]+ 319.08476 165.5
[M+HCOO]- 381.08570 199.8
[M+CH3COO]- 395.10135 206.3
[M+Na-2H]- 357.06217 177.7
[M]+ 336.08695 176.9
[M]- 336.08805 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.