CID 12391890

25472-44-0

Structural Information

Molecular Formula

C₁₁H₁₅NO₄

SMILES

CCOC(=O)CC1=C(C=CN1)C(=O)OCC

InChI

InChI=1S/C11H15NO4/c1-3-15-10(13)7-9-8(5-6-12-9)11(14)16-4-2/h5-6,12H,3-4,7H2,1-2H3

InChIKey

YVLGULDSGMYQPE-UHFFFAOYSA-N

Compound name

ethyl 2-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 225.10011 Da
Monoisotopic Mass: 1.1
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]+	226.107386	150.5
[M+Na]+	248.089328	157.4
[M-H]-	224.092834	151.4
[M+NH4]+	243.133933	168.5
[M+K]+	264.063268	156.1
[M+H-H2O]+	208.097370	144.1
[M+HCOO]-	270.098311	171.7
[M+CH3COO]-	284.113961	185.3
[M+Na-2H]-	246.074776	151.8
[M]+	225.09956142	153.8
[M]-	225.10065858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe