CID 504888

2,4-dioxo-4-[n-(2-phenoxyethyl)anilino]butanoic acid

Structural Information

Molecular Formula
C18H17NO5
SMILES
C1=CC=C(C=C1)N(CCOC2=CC=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H17NO5/c20-16(18(22)23)13-17(21)19(14-7-3-1-4-8-14)11-12-24-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,22,23)
InChIKey
NCOGIKJFWRUMBW-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[N-(2-phenoxyethyl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1107 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11798 175.1
[M+Na]+ 350.09992 178.2
[M-H]- 326.10342 180.9
[M+NH4]+ 345.14452 187.3
[M+K]+ 366.07386 176.8
[M+H-H2O]+ 310.10796 166.1
[M+HCOO]- 372.10890 196.7
[M+CH3COO]- 386.12455 209.7
[M+Na-2H]- 348.08537 176.7
[M]+ 327.11015 177.2
[M]- 327.11125 177.2
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.