CID 6479504

Chembl417356

Structural Information

Molecular Formula
C19H18ClNO4
SMILES
CCOC(=O)C(=O)CC(=O)/C=C/C1=CC=CN1CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H18ClNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+
InChIKey
ZCILPXHVBKEIQK-MDZDMXLPSA-N
Compound name
ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

359.09244 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09972 183.4
[M+Na]+ 382.08166 190.4
[M-H]- 358.08516 188.6
[M+NH4]+ 377.12626 197.1
[M+K]+ 398.05560 185.1
[M+H-H2O]+ 342.08970 175.7
[M+HCOO]- 404.09064 199.7
[M+CH3COO]- 418.10629 211.4
[M+Na-2H]- 380.06711 181.1
[M]+ 359.09189 189.4
[M]- 359.09299 189.4
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.