CID 4962666

1-ethyl-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C9H13NO2
SMILES
CCN1C(=CC(=C1C)C(=O)O)C
InChI
InChI=1S/C9H13NO2/c1-4-10-6(2)5-8(7(10)3)9(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKey
IVFAZMHRJRGODH-UHFFFAOYSA-N
Compound name
1-ethyl-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

167.09464 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 134.6
[M+Na]+ 190.083858 144.3
[M-H]- 166.087364 136.4
[M+NH4]+ 185.128463 155.7
[M+K]+ 206.057798 142.5
[M+H-H2O]+ 150.091900 129.4
[M+HCOO]- 212.092841 156.7
[M+CH3COO]- 226.108491 178.9
[M+Na-2H]- 188.069306 136.8
[M]+ 167.09409142 136.5
[M]- 167.09518858 136.5
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

No patent data available for this compound.