CID 510668

2,4-dioxo-4-(3-pyrrolidin-1-ylphenyl)butanoic acid

Structural Information

Molecular Formula
C14H15NO4
SMILES
C1CCN(C1)C2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H15NO4/c16-12(9-13(17)14(18)19)10-4-3-5-11(8-10)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2,(H,18,19)
InChIKey
LXSKQKXYXNRMIB-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(3-pyrrolidin-1-ylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1001 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 158.6
[M+Na]+ 284.08932 163.2
[M-H]- 260.09282 162.1
[M+NH4]+ 279.13392 174.1
[M+K]+ 300.06326 160.9
[M+H-H2O]+ 244.09736 151.2
[M+HCOO]- 306.09830 176.5
[M+CH3COO]- 320.11395 192.2
[M+Na-2H]- 282.07477 157.6
[M]+ 261.09955 156.4
[M]- 261.10065 156.4
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.