CID 11435337

141293-14-3

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

CC(C)(C)OC(=O)N1CC=CC1=O

InChI

InChI=1S/C9H13NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-5H,6H2,1-3H3

InChIKey

MFJKZXLOHPVLBS-UHFFFAOYSA-N

Compound name

tert-butyl 5-oxo-2H-pyrrole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 80
Patents: 183.08954 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]+	184.096816	139.2
[M+Na]+	206.078758	147.3
[M-H]-	182.082264	141.8
[M+NH4]+	201.123363	159.9
[M+K]+	222.052698	147.0
[M+H-H2O]+	166.086800	133.9
[M+HCOO]-	228.087741	160.3
[M+CH3COO]-	242.103391	178.9
[M+Na-2H]-	204.064206	143.2
[M]+	183.08899142	140.9
[M]-	183.09008858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe