CID 137480

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

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CCC1=C(NC(=C1C)C(=O)OCC)C

InChI

InChI=1S/C11H17NO2/c1-5-9-7(3)10(12-8(9)4)11(13)14-6-2/h12H,5-6H2,1-4H3

InChIKey

GIGBRYTXWUHNAZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 195.12593 Da
Monoisotopic Mass: 2.8
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]+	196.13321	144.2
[M+Na]+	218.11515	153.1
[M-H]-	194.11865	145.7
[M+NH4]+	213.15975	164.3
[M+K]+	234.08909	150.9
[M+H-H2O]+	178.12319	138.6
[M+HCOO]-	240.12413	165.7
[M+CH3COO]-	254.13978	184.2
[M+Na-2H]-	216.10060	145.3
[M]+	195.12538	146.8
[M]-	195.12648	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe