CID 11217296

50966-72-8

Structural Information

Molecular Formula

SMILES

COC(=O)CN1C=CC=C1

InChI

InChI=1S/C7H9NO2/c1-10-7(9)6-8-4-2-3-5-8/h2-5H,6H2,1H3

InChIKey

SDLJOUCIMGIKOD-UHFFFAOYSA-N

Compound name

methyl 2-pyrrol-1-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 72
Patents: 139.06332 Da
Monoisotopic Mass: 1.0
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]+	140.070596	127.0
[M+Na]+	162.052538	135.2
[M-H]-	138.056044	129.5
[M+NH4]+	157.097143	149.1
[M+K]+	178.026478	135.0
[M+H-H2O]+	122.060580	120.9
[M+HCOO]-	184.061521	151.4
[M+CH3COO]-	198.077171	171.3
[M+Na-2H]-	160.037986	132.7
[M]+	139.06277142	128.9
[M]-	139.06386858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe