CID 456869

251307-03-6

Structural Information

Molecular Formula

C₁₅H₁₅ClN₂O₃

SMILES

CCOC(=O)C1=C(NC(=C1C=NC2=CC=C(C=C2)Cl)O)C

InChI

InChI=1S/C15H15ClN2O3/c1-3-21-15(20)13-9(2)18-14(19)12(13)8-17-11-6-4-10(16)5-7-11/h4-8,18-19H,3H2,1-2H3

InChIKey

QECJHEURTWFLJE-UHFFFAOYSA-N

Compound name

ethyl 4-[(4-chlorophenyl)iminomethyl]-5-hydroxy-2-methyl-1H-pyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 306.07712 Da
Monoisotopic Mass: 3.2
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]+	307.084396	169.3
[M+Na]+	329.066338	178.6
[M-H]-	305.069844	174.1
[M+NH4]+	324.110943	185.0
[M+K]+	345.040278	172.9
[M+H-H2O]+	289.074380	162.4
[M+HCOO]-	351.075321	187.7
[M+CH3COO]-	365.090971	202.5
[M+Na-2H]-	327.051786	169.8
[M]+	306.07657142	173.2
[M]-	306.07766858	173.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.