CID 10909563

3,4-diethylpyrrole

Structural Information

Molecular Formula
C8H13N
SMILES
CCC1=CNC=C1CC
InChI
InChI=1S/C8H13N/c1-3-7-5-9-6-8(7)4-2/h5-6,9H,3-4H2,1-2H3
InChIKey
XMYRJQYUMXCUNX-UHFFFAOYSA-N
Compound name
3,4-diethyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

698
Patents

123.1048 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.11208 126.1
[M+Na]+ 146.09402 134.4
[M-H]- 122.09752 127.1
[M+NH4]+ 141.13862 148.6
[M+K]+ 162.06796 132.1
[M+H-H2O]+ 106.10206 120.6
[M+HCOO]- 168.10300 148.9
[M+CH3COO]- 182.11865 169.6
[M+Na-2H]- 144.07947 131.3
[M]+ 123.10425 125.3
[M]- 123.10535 125.3
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