CID 11029829

3-tert-butyl-1h-pyrrole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

514
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

literature stripe

Patent stripe

patents stripe