CID 44718489

4-acetyl-3-ethyl-5-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C10H13NO3
SMILES
CCC1=C(NC(=C1C(=O)C)C)C(=O)O
InChI
InChI=1S/C10H13NO3/c1-4-7-8(6(3)12)5(2)11-9(7)10(13)14/h11H,4H2,1-3H3,(H,13,14)
InChIKey
GPTFOSGQIYRSGM-UHFFFAOYSA-N
Compound name
4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

195.08954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.096816 141.8
[M+Na]+ 218.078758 150.5
[M-H]- 194.082264 142.2
[M+NH4]+ 213.123363 160.8
[M+K]+ 234.052698 148.0
[M+H-H2O]+ 178.086800 136.6
[M+HCOO]- 240.087741 161.5
[M+CH3COO]- 254.103391 181.5
[M+Na-2H]- 216.064206 141.8
[M]+ 195.08899142 142.3
[M]- 195.09008858 142.3
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

patents stripe