CID 6479503

Chembl299873

Structural Information

Molecular Formula
C17H14ClNO4
SMILES
C1=CN(C(=C1)/C=C/C(=O)CC(=O)C(=O)O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H14ClNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b8-7+
InChIKey
FOSFBOADBRDSKM-BQYQJAHWSA-N
Compound name
(E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.06113 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06841 174.2
[M+Na]+ 354.05035 181.6
[M-H]- 330.05385 178.4
[M+NH4]+ 349.09495 188.2
[M+K]+ 370.02429 175.8
[M+H-H2O]+ 314.05839 167.2
[M+HCOO]- 376.05933 189.6
[M+CH3COO]- 390.07498 203.8
[M+Na-2H]- 352.03580 172.5
[M]+ 331.06058 177.7
[M]- 331.06168 177.7
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.