CID 12039805

28991-95-9

Structural Information

Molecular Formula
C13H21NO2
SMILES
CCOC(=O)C1=C(C(=C(N1)C)C(C)(C)C)C
InChI
InChI=1S/C13H21NO2/c1-7-16-12(15)11-8(2)10(9(3)14-11)13(4,5)6/h14H,7H2,1-6H3
InChIKey
PNAHGQAYBWNVQH-UHFFFAOYSA-N
Compound name
ethyl 4-tert-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

223.15723 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 153.2
[M+Na]+ 246.14645 161.8
[M-H]- 222.14995 154.8
[M+NH4]+ 241.19105 172.4
[M+K]+ 262.12039 159.5
[M+H-H2O]+ 206.15449 148.2
[M+HCOO]- 268.15543 172.5
[M+CH3COO]- 282.17108 190.0
[M+Na-2H]- 244.13190 154.2
[M]+ 223.15668 156.0
[M]- 223.15778 156.0
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