CID 21826248

40740-43-0

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

CN1C=C(C=C1C(=O)OC)C#N

InChI

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

InChIKey

HQBXXDPQBFVNEF-UHFFFAOYSA-N

Compound name

methyl 4-cyano-1-methylpyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 164.05858 Da
Monoisotopic Mass: 0.6
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	131.9
[M+Na]+	187.04780	143.0
[M-H]-	163.05130	134.3
[M+NH4]+	182.09240	151.1
[M+K]+	203.02174	141.5
[M+H-H2O]+	147.05584	119.1
[M+HCOO]-	209.05678	152.1
[M+CH3COO]-	223.07243	190.4
[M+Na-2H]-	185.03325	135.6
[M]+	164.05803	129.4
[M]-	164.05913	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.