CID 11593641

Methyl 4-phenyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

COC(=O)C1=CC(=CN1)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO2/c1-15-12(14)11-7-10(8-13-11)9-5-3-2-4-6-9/h2-8,13H,1H3

InChIKey

HTDLNIQLELERCP-UHFFFAOYSA-N

Compound name

methyl 4-phenyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 201.07898 Da
Monoisotopic Mass: 2.5
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]+	202.08626	143.0
[M+Na]+	224.06820	150.9
[M-H]-	200.07170	147.4
[M+NH4]+	219.11280	161.7
[M+K]+	240.04214	147.6
[M+H-H2O]+	184.07624	135.9
[M+HCOO]-	246.07718	165.7
[M+CH3COO]-	260.09283	180.5
[M+Na-2H]-	222.05365	147.2
[M]+	201.07843	142.6
[M]-	201.07953	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe