CID 49831821

5-formylbenzofuran-2-carbonitrile

Structural Information

Molecular Formula

C₁₀H₅NO₂

SMILES

C1=CC2=C(C=C1C=O)C=C(O2)C#N

InChI

InChI=1S/C10H5NO2/c11-5-9-4-8-3-7(6-12)1-2-10(8)13-9/h1-4,6H

InChIKey

WSXIBCRETBRQRW-UHFFFAOYSA-N

Compound name

5-formyl-1-benzofuran-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 171.03203 Da
Monoisotopic Mass: 1.8
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]+	172.039306	134.4
[M+Na]+	194.021248	148.3
[M-H]-	170.024754	139.6
[M+NH4]+	189.065853	154.6
[M+K]+	209.995188	144.2
[M+H-H2O]+	154.029290	122.6
[M+HCOO]-	216.030231	156.6
[M+CH3COO]-	230.045881	190.6
[M+Na-2H]-	192.006696	142.4
[M]+	171.03148142	133.6
[M]-	171.03257858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe