CID 5278558

Chembl431271

Structural Information

Molecular Formula
C17H16ClNO3
SMILES
CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H16ClNO3/c1-3-22-16(20)9-8-15-10-13(11-19(15)2)17(21)12-4-6-14(18)7-5-12/h4-11H,3H2,1-2H3/b9-8+
InChIKey
RAISZROJRNMSBE-CMDGGOBGSA-N
Compound name
ethyl (E)-3-[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.08188 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08916 172.4
[M+Na]+ 340.07110 181.4
[M-H]- 316.07460 178.2
[M+NH4]+ 335.11570 188.4
[M+K]+ 356.04504 175.9
[M+H-H2O]+ 300.07914 165.3
[M+HCOO]- 362.08008 189.9
[M+CH3COO]- 376.09573 204.6
[M+Na-2H]- 338.05655 171.5
[M]+ 317.08133 178.0
[M]- 317.08243 178.0
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.