CID 319938

2-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C13H11NO4
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)C=CC2=O
InChI
InChI=1S/C13H11NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)
InChIKey
ZZOFFYJXNMLXEP-UHFFFAOYSA-N
Compound name
2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

245.0688 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07608 153.9
[M+Na]+ 268.05802 164.5
[M+NH4]+ 263.10262 159.8
[M+K]+ 284.03196 162.1
[M-H]- 244.06152 154.4
[M+Na-2H]- 266.04347 158.7
[M]+ 245.06825 155.1
[M]- 245.06935 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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