CID 527559

2-propyl-1h-pyrrole

Structural Information

Molecular Formula
C7H11N
SMILES
CCCC1=CC=CN1
InChI
InChI=1S/C7H11N/c1-2-4-7-5-3-6-8-7/h3,5-6,8H,2,4H2,1H3
InChIKey
BPPNDUBGLQQQBY-UHFFFAOYSA-N
Compound name
2-propyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1450
Patents

109.08915 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.096426 122.0
[M+Na]+ 132.078368 129.8
[M-H]- 108.081874 122.8
[M+NH4]+ 127.122973 144.7
[M+K]+ 148.052308 127.8
[M+H-H2O]+ 92.086410 116.3
[M+HCOO]- 154.087351 145.1
[M+CH3COO]- 168.103001 165.5
[M+Na-2H]- 130.063816 128.4
[M]+ 109.08860142 120.5
[M]- 109.08969858 120.5
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