CID 2737877

2-amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

C1CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)Cl)C(=O)C1

InChI

InChI=1S/C16H13ClN2O2/c17-10-6-4-9(5-7-10)14-11(8-18)16(19)21-13-3-1-2-12(20)15(13)14/h4-7,14H,1-3,19H2

InChIKey

NPVYWURTMAFNIP-UHFFFAOYSA-N

Compound name

2-amino-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 300.06656 Da
Monoisotopic Mass: 2.6
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]+	301.073836	171.5
[M+Na]+	323.055778	183.4
[M-H]-	299.059284	177.7
[M+NH4]+	318.100383	185.5
[M+K]+	339.029718	175.6
[M+H-H2O]+	283.063820	158.7
[M+HCOO]-	345.064761	183.3
[M+CH3COO]-	359.080411	181.5
[M+Na-2H]-	321.041226	174.0
[M]+	300.06601142	166.0
[M]-	300.06710858	166.0

Literature stripe

literature stripe

Patent stripe

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