CID 12415103

Methyl 5-cyano-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula

C₇H₆N₂O₂

SMILES

COC(=O)C1=CNC(=C1)C#N

InChI

InChI=1S/C7H6N2O2/c1-11-7(10)5-2-6(3-8)9-4-5/h2,4,9H,1H3

InChIKey

SRVXHSNUXNSQLY-UHFFFAOYSA-N

Compound name

methyl 5-cyano-1H-pyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 150.04292 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]+	151.05020	130.8
[M+Na]+	173.03214	140.8
[M+NH4]+	168.07674	134.5
[M+K]+	189.00608	134.9
[M-H]-	149.03564	123.1
[M+Na-2H]-	171.01759	132.9
[M]+	150.04237	128.9
[M]-	150.04347	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe