CID 189923

4',6-dicyanoflavan

Structural Information

Molecular Formula

C₁₇H₁₂N₂O

SMILES

C1CC2=C(C=CC(=C2)C#N)OC1C3=CC=C(C=C3)C#N

InChI

InChI=1S/C17H12N2O/c18-10-12-1-4-14(5-2-12)16-8-6-15-9-13(11-19)3-7-17(15)20-16/h1-5,7,9,16H,6,8H2

InChIKey

SSIWFJPKMOVDEN-UHFFFAOYSA-N

Compound name

2-(4-cyanophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 260.09497 Da
Monoisotopic Mass: 3.3
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]+	261.10225	169.5
[M+Na]+	283.08419	180.9
[M-H]-	259.08769	174.4
[M+NH4]+	278.12879	180.2
[M+K]+	299.05813	172.5
[M+H-H2O]+	243.09223	153.5
[M+HCOO]-	305.09317	179.5
[M+CH3COO]-	319.10882	176.3
[M+Na-2H]-	281.06964	171.8
[M]+	260.09442	160.5
[M]-	260.09552	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe