CID 3074614

Ethyl 4-(((dimethoxyphosphinyl)-3-pyridinylmethyl)amino)benzoate

Structural Information

Molecular Formula
C17H21N2O5P
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(C2=CN=CC=C2)P(=O)(OC)OC
InChI
InChI=1S/C17H21N2O5P/c1-4-24-17(20)13-7-9-15(10-8-13)19-16(25(21,22-2)23-3)14-6-5-11-18-12-14/h5-12,16,19H,4H2,1-3H3
InChIKey
SHBGHDUYLDBASB-UHFFFAOYSA-N
Compound name
ethyl 4-[[dimethoxyphosphoryl(pyridin-3-yl)methyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1188 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12608 184.7
[M+Na]+ 387.10802 188.7
[M-H]- 363.11152 188.4
[M+NH4]+ 382.15262 195.1
[M+K]+ 403.08196 187.7
[M+H-H2O]+ 347.11606 172.8
[M+HCOO]- 409.11700 210.4
[M+CH3COO]- 423.13265 216.8
[M+Na-2H]- 385.09347 185.9
[M]+ 364.11825 189.6
[M]- 364.11935 189.6
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.