CID 10600

517-22-6

Structural Information

Molecular Formula
C8H13N
SMILES
CCC1=C(NC=C1C)C
InChI
InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
InChIKey
ZEBBLOXDLGIMEG-UHFFFAOYSA-N
Compound name
3-ethyl-2,4-dimethyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1077
Patents

123.1048 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.112076 125.4
[M+Na]+ 146.094018 134.7
[M-H]- 122.097524 126.9
[M+NH4]+ 141.138623 148.3
[M+K]+ 162.067958 132.4
[M+H-H2O]+ 106.102060 120.3
[M+HCOO]- 168.103001 148.2
[M+CH3COO]- 182.118651 170.7
[M+Na-2H]- 144.079466 130.0
[M]+ 123.10425142 125.1
[M]- 123.10534858 125.1
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