CID 5278347

Chembl3087337

Structural Information

Molecular Formula
C19H19NO5
SMILES
CCOC1=CC=CC=C1CN2C=CC=C2/C=C/C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C19H19NO5/c1-2-25-18-8-4-3-6-14(18)13-20-11-5-7-15(20)9-10-16(21)12-17(22)19(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)/b10-9+
InChIKey
QBWLKFUOFUJIPG-MDZDMXLPSA-N
Compound name
(E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.1263 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13358 179.9
[M+Na]+ 364.11552 185.3
[M-H]- 340.11902 183.7
[M+NH4]+ 359.16012 192.3
[M+K]+ 380.08946 181.6
[M+H-H2O]+ 324.12356 171.6
[M+HCOO]- 386.12450 199.3
[M+CH3COO]- 400.14015 208.3
[M+Na-2H]- 362.10097 177.7
[M]+ 341.12575 183.3
[M]- 341.12685 183.3
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

No patent data available for this compound.