CID 510718

4-[3-(benzyloxycarbonylamino)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C18H15NO6
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H15NO6/c20-15(10-16(21)17(22)23)13-7-4-8-14(9-13)19-18(24)25-11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,24)(H,22,23)
InChIKey
SAQGIFKFQVKQCZ-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-(phenylmethoxycarbonylamino)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.08994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 176.3
[M+Na]+ 364.07916 180.0
[M-H]- 340.08266 181.1
[M+NH4]+ 359.12376 187.4
[M+K]+ 380.05310 178.1
[M+H-H2O]+ 324.08720 167.7
[M+HCOO]- 386.08814 196.8
[M+CH3COO]- 400.10379 209.5
[M+Na-2H]- 362.06461 177.0
[M]+ 341.08939 177.6
[M]- 341.09049 177.6
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.