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

3
Patents

195.08954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09682 141.8
[M+Na]+ 218.07876 150.5
[M-H]- 194.08226 142.2
[M+NH4]+ 213.12336 160.8
[M+K]+ 234.05270 148.0
[M+H-H2O]+ 178.08680 136.6
[M+HCOO]- 240.08774 161.5
[M+CH3COO]- 254.10339 181.5
[M+Na-2H]- 216.06421 141.8
[M]+ 195.08899 142.3
[M]- 195.09009 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