CID 6479501

Chembl49201

Structural Information

Molecular Formula
C17H15NO4
SMILES
C1=CC=C(C=C1)CN2C=CC=C2/C=C/C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H15NO4/c19-15(11-16(20)17(21)22)9-8-14-7-4-10-18(14)12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b9-8+
InChIKey
PHOQCAGAUFCYHO-CMDGGOBGSA-N
Compound name
(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

297.1001 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 168.8
[M+Na]+ 320.08932 174.4
[M-H]- 296.09282 172.6
[M+NH4]+ 315.13392 182.9
[M+K]+ 336.06326 170.5
[M+H-H2O]+ 280.09736 160.9
[M+HCOO]- 342.09830 188.8
[M+CH3COO]- 356.11395 199.0
[M+Na-2H]- 318.07477 168.2
[M]+ 297.09955 169.7
[M]- 297.10065 169.7
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.