CID 90657165

4-(3-carboxy-3-oxo-propenyl)-2,3-dihydro-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C9H9NO5
SMILES
C1C(NC=C1/C=C\C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H9NO5/c11-7(9(14)15)2-1-5-3-6(8(12)13)10-4-5/h1-2,4,6,10H,3H2,(H,12,13)(H,14,15)/b2-1-
InChIKey
AYBUENGBNNZJHB-UPHRSURJSA-N
Compound name
4-[(Z)-3-carboxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

211.04807 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 144.4
[M+Na]+ 234.037288 150.2
[M-H]- 210.040794 142.4
[M+NH4]+ 229.081893 160.8
[M+K]+ 250.011228 147.8
[M+H-H2O]+ 194.045330 138.7
[M+HCOO]- 256.046271 161.1
[M+CH3COO]- 270.061921 177.0
[M+Na-2H]- 232.022736 143.6
[M]+ 211.04752142 141.1
[M]- 211.04861858 141.1
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.