CID 103992

51856-79-2

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CN1C=CC=C1CC(=O)OC

InChI

InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3

InChIKey

CGYVDYLHQYNGFC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 167
Patents: 153.07898 Da
Monoisotopic Mass: 0.5
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]+	154.086256	130.9
[M+Na]+	176.068198	139.7
[M-H]-	152.071704	133.6
[M+NH4]+	171.112803	152.8
[M+K]+	192.042138	139.1
[M+H-H2O]+	136.076240	125.0
[M+HCOO]-	198.077181	154.9
[M+CH3COO]-	212.092831	175.5
[M+Na-2H]-	174.053646	135.4
[M]+	153.07843142	133.5
[M]-	153.07952858	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe