CID 3075471

4-(alpha-phosphonobenzylamino)benzoic acid ethyl ester

Structural Information

Molecular Formula
C16H18NO5P
SMILES
CCOC(=O)C1=CC=C(C=C1)NCP(=O)(O)OC2=CC=CC=C2
InChI
InChI=1S/C16H18NO5P/c1-2-21-16(18)13-8-10-14(11-9-13)17-12-23(19,20)22-15-6-4-3-5-7-15/h3-11,17H,2,12H2,1H3,(H,19,20)
InChIKey
SAQDMEDRCBESIC-UHFFFAOYSA-N
Compound name
(4-ethoxycarbonylanilino)methyl-phenoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.09225 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09953 176.9
[M+Na]+ 358.08147 187.1
[M+NH4]+ 353.12607 181.9
[M+K]+ 374.05541 182.4
[M-H]- 334.08497 178.4
[M+Na-2H]- 356.06692 183.0
[M]+ 335.09170 178.4
[M]- 335.09280 178.4
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.