CID 137486

2199-64-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCOC(=O)C1=C(C(=C(N1)C)C=O)C

InChI

InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)7(3)11-9/h5,11H,4H2,1-3H3

InChIKey

CLJUICOFPKFFGJ-UHFFFAOYSA-N

Compound name

ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 195.08954 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	196.09682	143.4
[M+Na]+	218.07876	153.8
[M+NH4]+	213.12336	149.5
[M+K]+	234.05270	151.1
[M-H]-	194.08226	142.3
[M+Na-2H]-	216.06421	146.2
[M]+	195.08899	144.2
[M]-	195.09009	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe