CID 53403212

4-cyano-1h-pyrrole-2-carboxylic acid ethyl ester

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

CCOC(=O)C1=CC(=CN1)C#N

InChI

InChI=1S/C8H8N2O2/c1-2-12-8(11)7-3-6(4-9)5-10-7/h3,5,10H,2H2,1H3

InChIKey

CCQIGAVVCHRTER-UHFFFAOYSA-N

Compound name

ethyl 4-cyano-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 164.05858 Da
Monoisotopic Mass: 1.0
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]+	165.06586	134.3
[M+Na]+	187.04780	144.2
[M-H]-	163.05130	135.0
[M+NH4]+	182.09240	152.5
[M+K]+	203.02174	141.8
[M+H-H2O]+	147.05584	121.3
[M+HCOO]-	209.05678	153.1
[M+CH3COO]-	223.07243	187.0
[M+Na-2H]-	185.03325	138.0
[M]+	164.05803	129.6
[M]-	164.05913	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe