CID 6479502

Chembl48381

Structural Information

Molecular Formula
C19H19NO4
SMILES
CCOC(=O)C(=O)CC(=O)/C=C/C1=CC=CN1CC2=CC=CC=C2
InChI
InChI=1S/C19H19NO4/c1-2-24-19(23)18(22)13-17(21)11-10-16-9-6-12-20(16)14-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3/b11-10+
InChIKey
MGNPFVTUIUNTGW-ZHACJKMWSA-N
Compound name
ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

325.1314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13868 177.9
[M+Na]+ 348.12062 183.1
[M-H]- 324.12412 182.7
[M+NH4]+ 343.16522 191.6
[M+K]+ 364.09456 179.6
[M+H-H2O]+ 308.12866 169.3
[M+HCOO]- 370.12960 198.6
[M+CH3COO]- 384.14525 206.7
[M+Na-2H]- 346.10607 176.6
[M]+ 325.13085 181.2
[M]- 325.13195 181.2
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.