CID 220945

2-tert-butyl-1h-pyrrole

Structural Information

Molecular Formula
C8H13N
SMILES
CC(C)(C)C1=CC=CN1
InChI
InChI=1S/C8H13N/c1-8(2,3)7-5-4-6-9-7/h4-6,9H,1-3H3
InChIKey
AJPCQTXGHLEGAY-UHFFFAOYSA-N
Compound name
2-tert-butyl-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1981
Patents

123.1048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.11208 127.2
[M+Na]+ 146.09402 135.1
[M-H]- 122.09752 128.3
[M+NH4]+ 141.13862 149.6
[M+K]+ 162.06796 133.3
[M+H-H2O]+ 106.10206 122.1
[M+HCOO]- 168.10300 148.4
[M+CH3COO]- 182.11865 168.1
[M+Na-2H]- 144.07947 133.7
[M]+ 123.10425 125.5
[M]- 123.10535 125.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.