CID 97469

49669-45-6

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CCOC(=O)CC1=CC=CN1C

InChI

InChI=1S/C9H13NO2/c1-3-12-9(11)7-8-5-4-6-10(8)2/h4-6H,3,7H2,1-2H3

InChIKey

OORBYQVSQSXKRG-UHFFFAOYSA-N

Compound name

ethyl 2-(1-methylpyrrol-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 167.09464 Da
Monoisotopic Mass: 0.9
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]+	168.101916	135.6
[M+Na]+	190.083858	144.0
[M-H]-	166.087364	138.1
[M+NH4]+	185.128463	156.9
[M+K]+	206.057798	143.2
[M+H-H2O]+	150.091900	129.5
[M+HCOO]-	212.092841	159.3
[M+CH3COO]-	226.108491	178.5
[M+Na-2H]-	188.069306	139.6
[M]+	167.09409142	138.6
[M]-	167.09518858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe