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]+ 168.10192 134.6
[M+Na]+ 190.08386 144.3
[M-H]- 166.08736 136.4
[M+NH4]+ 185.12846 155.7
[M+K]+ 206.05780 142.5
[M+H-H2O]+ 150.09190 129.4
[M+HCOO]- 212.09284 156.7
[M+CH3COO]- 226.10849 178.9
[M+Na-2H]- 188.06931 136.8
[M]+ 167.09409 136.5
[M]- 167.09519 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.