CID 14510078

3-n-octylpyrrole

Structural Information

Molecular Formula
C12H21N
SMILES
CCCCCCCCC1=CNC=C1
InChI
InChI=1S/C12H21N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11,13H,2-8H2,1H3
InChIKey
WFHVTZRAIPYMMO-UHFFFAOYSA-N
Compound name
3-octyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2150
Patents

179.1674 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.17468 145.0
[M+Na]+ 202.15662 150.6
[M-H]- 178.16012 144.9
[M+NH4]+ 197.20122 164.9
[M+K]+ 218.13056 147.3
[M+H-H2O]+ 162.16466 138.3
[M+HCOO]- 224.16560 166.5
[M+CH3COO]- 238.18125 180.6
[M+Na-2H]- 200.14207 148.7
[M]+ 179.16685 145.3
[M]- 179.16795 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe