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]+ 212.05535 144.4
[M+Na]+ 234.03729 150.2
[M-H]- 210.04079 142.4
[M+NH4]+ 229.08189 160.8
[M+K]+ 250.01123 147.8
[M+H-H2O]+ 194.04533 138.7
[M+HCOO]- 256.04627 161.1
[M+CH3COO]- 270.06192 177.0
[M+Na-2H]- 232.02274 143.6
[M]+ 211.04752 141.1
[M]- 211.04862 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.