CID 3293350

2-(5-formyl-2-furyl)benzonitrile

Structural Information

Molecular Formula

C₁₂H₇NO₂

SMILES

C1=CC=C(C(=C1)C#N)C2=CC=C(O2)C=O

InChI

InChI=1S/C12H7NO2/c13-7-9-3-1-2-4-11(9)12-6-5-10(8-14)15-12/h1-6,8H

InChIKey

AXHWLBNYUIICMH-UHFFFAOYSA-N

Compound name

2-(5-formylfuran-2-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.04768 Da
Monoisotopic Mass: 2.2
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]+	198.05496	142.6
[M+Na]+	220.03690	154.7
[M-H]-	196.04040	149.1
[M+NH4]+	215.08150	160.4
[M+K]+	236.01084	150.6
[M+H-H2O]+	180.04494	129.7
[M+HCOO]-	242.04588	164.3
[M+CH3COO]-	256.06153	194.7
[M+Na-2H]-	218.02235	148.0
[M]+	197.04713	139.8
[M]-	197.04823	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe