CID 10909563

3,4-diethylpyrrole

Structural Information

Molecular Formula

C₈H₁₃N

SMILES

CCC1=CNC=C1CC

InChI

InChI=1S/C8H13N/c1-3-7-5-9-6-8(7)4-2/h5-6,9H,3-4H2,1-2H3

InChIKey

XMYRJQYUMXCUNX-UHFFFAOYSA-N

Compound name

3,4-diethyl-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 713
Patents: 123.1048 Da
Monoisotopic Mass: 2.3
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]+	124.112076	126.1
[M+Na]+	146.094018	134.4
[M-H]-	122.097524	127.1
[M+NH4]+	141.138623	148.6
[M+K]+	162.067958	132.1
[M+H-H2O]+	106.102060	120.6
[M+HCOO]-	168.103001	148.9
[M+CH3COO]-	182.118651	169.6
[M+Na-2H]-	144.079466	131.3
[M]+	123.10425142	125.3
[M]-	123.10534858	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe