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 152.0
[M+Na]+ 268.05802 159.3
[M-H]- 244.06152 156.4
[M+NH4]+ 263.10262 168.6
[M+K]+ 284.03196 156.5
[M+H-H2O]+ 228.06606 144.9
[M+HCOO]- 290.06700 172.7
[M+CH3COO]- 304.08265 189.1
[M+Na-2H]- 266.04347 153.0
[M]+ 245.06825 151.9
[M]- 245.06935 151.9
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