CID 3075470

1-ethyl 4-((phenylphosphonomethyl)amino)benzoate monosodium salt

Structural Information

Molecular Formula
C16H18NO5P
SMILES
CCC1=C(C=C(C=C1)NCP(=O)(O)OC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H18NO5P/c1-2-12-8-9-13(10-15(12)16(18)19)17-11-23(20,21)22-14-6-4-3-5-7-14/h3-10,17H,2,11H2,1H3,(H,18,19)(H,20,21)
InChIKey
UBEWQBNZFFQVFM-UHFFFAOYSA-N
Compound name
2-ethyl-5-[[hydroxy(phenoxy)phosphoryl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.09225 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09953 177.0
[M+Na]+ 358.08147 181.9
[M-H]- 334.08497 179.7
[M+NH4]+ 353.12607 188.9
[M+K]+ 374.05541 179.0
[M+H-H2O]+ 318.08951 166.9
[M+HCOO]- 380.09045 202.3
[M+CH3COO]- 394.10610 207.6
[M+Na-2H]- 356.06692 178.1
[M]+ 335.09170 178.6
[M]- 335.09280 178.6
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.