CID 5272631

Chembl371836

Structural Information

Molecular Formula

C₁₆H₁₂ClNO

SMILES

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

InChI

InChI=1S/C16H12ClNO/c17-14-5-2-12(3-6-14)15-8-4-13-9-11(10-18)1-7-16(13)19-15/h1-3,5-7,9,15H,4,8H2

InChIKey

NGHBVRHRJGHLND-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 269.06073 Da
Monoisotopic Mass: 4.2
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]+	270.068006	161.8
[M+Na]+	292.049948	173.9
[M-H]-	268.053454	168.2
[M+NH4]+	287.094553	177.2
[M+K]+	308.023888	165.6
[M+H-H2O]+	252.057990	148.8
[M+HCOO]-	314.058931	174.4
[M+CH3COO]-	328.074581	172.7
[M+Na-2H]-	290.035396	167.2
[M]+	269.06018142	157.6
[M]-	269.06127858	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe