CID 137485

Ethyl 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C10H13NO3
SMILES
CCOC(=O)C1=C(NC(=C1C)C=O)C
InChI
InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
InChIKey
GDISALBEIGGPER-UHFFFAOYSA-N
Compound name
ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

274
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 141.1
[M+Na]+ 218.07876 150.6
[M-H]- 194.08226 142.8
[M+NH4]+ 213.12336 161.0
[M+K]+ 234.05270 148.5
[M+H-H2O]+ 178.08680 135.6
[M+HCOO]- 240.08774 163.3
[M+CH3COO]- 254.10339 182.4
[M+Na-2H]- 216.06421 142.8
[M]+ 195.08899 144.0
[M]- 195.09009 144.0
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