CID 255677

Dtxsid101248082

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

COC(=O)C(=CC1=CC=CN1)C#N

InChI

InChI=1S/C9H8N2O2/c1-13-9(12)7(6-10)5-8-3-2-4-11-8/h2-5,11H,1H3

InChIKey

WYRPCJJCKOHWCM-UHFFFAOYSA-N

Compound name

methyl 2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.05858 Da
Monoisotopic Mass: 1.4
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]+	177.06586	140.1
[M+Na]+	199.04780	149.1
[M+NH4]+	194.09240	143.1
[M+K]+	215.02174	143.2
[M-H]-	175.05130	131.8
[M+Na-2H]-	197.03325	141.3
[M]+	176.05803	137.8
[M]-	176.05913	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.