CID 78741

1-ethyl-2,5-dimethyl-1h-pyrrole

Structural Information

Molecular Formula
C8H13N
SMILES
CCN1C(=CC=C1C)C
InChI
InChI=1S/C8H13N/c1-4-9-7(2)5-6-8(9)3/h5-6H,4H2,1-3H3
InChIKey
WIXUFIYVGRNTDD-UHFFFAOYSA-N
Compound name
1-ethyl-2,5-dimethylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

123.1048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.112076 124.4
[M+Na]+ 146.094018 134.1
[M-H]- 122.097524 127.3
[M+NH4]+ 141.138623 148.0
[M+K]+ 162.067958 132.8
[M+H-H2O]+ 106.102060 119.0
[M+HCOO]- 168.103001 148.7
[M+CH3COO]- 182.118651 173.5
[M+Na-2H]- 144.079466 129.5
[M]+ 123.10425142 125.9
[M]- 123.10534858 125.9
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