CID 68529

1-butylpyrrole

Structural Information

Molecular Formula
C8H13N
SMILES
CCCCN1C=CC=C1
InChI
InChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3
InChIKey
IIYSNNBEZBAQCQ-UHFFFAOYSA-N
Compound name
1-butylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1014
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 125.8
[M+Na]+ 146.094018 133.6
[M-H]- 122.097524 127.9
[M+NH4]+ 141.138623 148.7
[M+K]+ 162.067958 132.4
[M+H-H2O]+ 106.102060 119.7
[M+HCOO]- 168.103001 150.1
[M+CH3COO]- 182.118651 171.3
[M+Na-2H]- 144.079466 132.3
[M]+ 123.10425142 126.6
[M]- 123.10534858 126.6
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