CID 643494

5176-27-2

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC(C)(C)OC(=O)N1C=CC=C1

InChI

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

InChIKey

IZPYBIJFRFWRPR-UHFFFAOYSA-N

Compound name

tert-butyl pyrrole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 967
Patents: 167.09464 Da
Monoisotopic Mass: 1.9
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]+	168.10192	136.8
[M+Na]+	190.08386	147.0
[M+NH4]+	185.12846	144.1
[M+K]+	206.05780	144.4
[M-H]-	166.08736	136.3
[M+Na-2H]-	188.06931	141.7
[M]+	167.09409	137.9
[M]-	167.09519	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe