CID 3079445

N-(3-phenyl-2-isoxazolin-5-yl(p-ethoxy)phosphonoyl)glycine benzyl ester

Structural Information

Molecular Formula
C20H23N2O5P
SMILES
CCOP(=O)(C1CC(=NO1)C2=CC=CC=C2)NCC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H23N2O5P/c1-2-26-28(24,20-13-18(22-27-20)17-11-7-4-8-12-17)21-14-19(23)25-15-16-9-5-3-6-10-16/h3-12,20H,2,13-15H2,1H3,(H,21,24)
InChIKey
MXQZFOLRLJIWSN-UHFFFAOYSA-N
Compound name
benzyl 2-[[ethoxy-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.13446 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14174 194.6
[M+Na]+ 425.12368 197.5
[M-H]- 401.12718 201.6
[M+NH4]+ 420.16828 203.3
[M+K]+ 441.09762 196.2
[M+H-H2O]+ 385.13172 182.2
[M+HCOO]- 447.13266 219.8
[M+CH3COO]- 461.14831 221.3
[M+Na-2H]- 423.10913 194.9
[M]+ 402.13391 198.0
[M]- 402.13501 198.0
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

patents stripe