CID 10631204

1-n-octylpyrrole

Structural Information

Molecular Formula

C₁₂H₂₁N

SMILES

CCCCCCCCN1C=CC=C1

InChI

InChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h8-9,11-12H,2-7,10H2,1H3

InChIKey

AXCMRJJCPRARIT-UHFFFAOYSA-N

Compound name

1-octylpyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 179.1674 Da
Monoisotopic Mass: 4.0
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]+	180.174676	144.4
[M+Na]+	202.156618	150.5
[M-H]-	178.160124	145.7
[M+NH4]+	197.201223	165.0
[M+K]+	218.130558	148.2
[M+H-H2O]+	162.164660	137.5
[M+HCOO]-	224.165601	167.4
[M+CH3COO]-	238.181251	183.4
[M+Na-2H]-	200.142066	148.6
[M]+	179.16685142	146.7
[M]-	179.16794858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe