CID 71671605

198063-87-5

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₃

SMILES

COC(=O)CCC1=C(NC(=O)C1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H14ClNO3/c1-19-13(18)7-4-10-8-12(17)16-14(10)9-2-5-11(15)6-3-9/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)

InChIKey

OQYGGZVKIMTUNR-UHFFFAOYSA-N

Compound name

methyl 3-[5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrol-4-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.06622 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	280.073496	161.6
[M+Na]+	302.055438	170.3
[M-H]-	278.058944	165.9
[M+NH4]+	297.100043	178.4
[M+K]+	318.029378	165.0
[M+H-H2O]+	262.063480	155.1
[M+HCOO]-	324.064421	177.9
[M+CH3COO]-	338.080071	194.2
[M+Na-2H]-	300.040886	161.9
[M]+	279.06567142	164.1
[M]-	279.06676858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.