CID 16728046

Chembl389881

Structural Information

Molecular Formula
C14H15NO5
SMILES
C1COCCN1C2=CC=C(C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H15NO5/c16-12(9-13(17)14(18)19)10-1-3-11(4-2-10)15-5-7-20-8-6-15/h1-4H,5-9H2,(H,18,19)
InChIKey
QVJIOWDTBRJABF-UHFFFAOYSA-N
Compound name
4-(4-morpholin-4-ylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

277.09503 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10231 160.6
[M+Na]+ 300.08425 164.3
[M-H]- 276.08775 164.3
[M+NH4]+ 295.12885 172.1
[M+K]+ 316.05819 163.7
[M+H-H2O]+ 260.09229 152.4
[M+HCOO]- 322.09323 175.6
[M+CH3COO]- 336.10888 195.3
[M+Na-2H]- 298.06970 162.1
[M]+ 277.09448 158.3
[M]- 277.09558 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe