CID 214641

4h-1-benzopyran-2-carbonitrile, 6-chloro-4-oxo-

Structural Information

Molecular Formula

C₁₀H₄ClNO₂

SMILES

C1=CC2=C(C=C1Cl)C(=O)C=C(O2)C#N

InChI

InChI=1S/C10H4ClNO2/c11-6-1-2-10-8(3-6)9(13)4-7(5-12)14-10/h1-4H

InChIKey

DEVAUIJLYYGHJF-UHFFFAOYSA-N

Compound name

6-chloro-4-oxochromene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 204.99306 Da
Monoisotopic Mass: 2.1
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]+	206.00034	139.7
[M+Na]+	227.98228	154.4
[M-H]-	203.98578	144.9
[M+NH4]+	223.02688	158.0
[M+K]+	243.95622	148.8
[M+H-H2O]+	187.99032	128.5
[M+HCOO]-	249.99126	155.8
[M+CH3COO]-	264.00691	153.2
[M+Na-2H]-	225.96773	148.0
[M]+	204.99251	139.2
[M]-	204.99361	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe