CID 11029829

3-tert-butyl-1h-pyrrole

Structural Information

Molecular Formula

C₈H₁₃N

SMILES

CC(C)(C)C1=CNC=C1

InChI

InChI=1S/C8H13N/c1-8(2,3)7-4-5-9-6-7/h4-6,9H,1-3H3

InChIKey

NHYJULRDUCGYHO-UHFFFAOYSA-N

Compound name

3-tert-butyl-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 484
Patents: 123.1048 Da
Monoisotopic Mass: 2.4
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]+	124.11208	127.0
[M+Na]+	146.09402	138.1
[M+NH4]+	141.13862	135.7
[M+K]+	162.06796	134.3
[M-H]-	122.09752	127.6
[M+Na-2H]-	144.07947	133.0
[M]+	123.10425	128.7
[M]-	123.10535	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe