CID 258383

3-ethyl-1h-pyrrole

Structural Information

Molecular Formula
C6H9N
SMILES
CCC1=CNC=C1
InChI
InChI=1S/C6H9N/c1-2-6-3-4-7-5-6/h3-5,7H,2H2,1H3
InChIKey
RLLBWIDEGAIFPI-UHFFFAOYSA-N
Compound name
3-ethyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2954
Patents

95.0735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.080776 117.3
[M+Na]+ 118.06272 125.5
[M-H]- 94.066224 118.3
[M+NH4]+ 113.10732 140.6
[M+K]+ 134.03666 123.8
[M+H-H2O]+ 78.070760 111.9
[M+HCOO]- 140.07170 140.8
[M+CH3COO]- 154.08735 162.5
[M+Na-2H]- 116.04817 124.4
[M]+ 95.072951 115.4
[M]- 95.074049 115.4
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