CID 68176322

1123725-70-1

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CCOC(=O)C1=C(C=CN1)C(C)(C)C

InChI

InChI=1S/C11H17NO2/c1-5-14-10(13)9-8(6-7-12-9)11(2,3)4/h6-7,12H,5H2,1-4H3

InChIKey

DSPJAPSTCCLUSW-UHFFFAOYSA-N

Compound name

ethyl 3-tert-butyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 195.12593 Da
Monoisotopic Mass: 2.9
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	145.9
[M+Na]+	218.11515	153.4
[M-H]-	194.11865	147.0
[M+NH4]+	213.15975	165.5
[M+K]+	234.08909	151.6
[M+H-H2O]+	178.12319	140.4
[M+HCOO]-	240.12413	165.8
[M+CH3COO]-	254.13978	181.5
[M+Na-2H]-	216.10060	149.1
[M]+	195.12538	147.1
[M]-	195.12648	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe