CID 258374

3-heptylpyrrole

Structural Information

Molecular Formula

C₁₁H₁₉N

SMILES

CCCCCCCC1=CNC=C1

InChI

InChI=1S/C11H19N/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10,12H,2-7H2,1H3

InChIKey

OVBAZQHUSHSARW-UHFFFAOYSA-N

Compound name

3-heptyl-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 269
Patents: 165.15175 Da
Monoisotopic Mass: 4.2
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]+	166.159026	140.4
[M+Na]+	188.140968	146.5
[M-H]-	164.144474	140.5
[M+NH4]+	183.185573	160.9
[M+K]+	204.114908	143.4
[M+H-H2O]+	148.149010	133.9
[M+HCOO]-	210.149951	162.2
[M+CH3COO]-	224.165601	177.6
[M+Na-2H]-	186.126416	144.7
[M]+	165.15120142	140.4
[M]-	165.15229858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe