CID 5393173

3-cyano-7-hydroxycoumarin

Structural Information

Molecular Formula

C₁₀H₅NO₃

SMILES

C1=CC2=C(C=C1O)OC(=O)C(=C2)C#N

InChI

InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H

InChIKey

IJQYTHQDUDCJEQ-UHFFFAOYSA-N

Compound name

7-hydroxy-2-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 470
Patents: 187.02695 Da
Monoisotopic Mass: 1.5
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]+	188.034226	137.3
[M+Na]+	210.016168	150.5
[M-H]-	186.019674	141.5
[M+NH4]+	205.060773	154.7
[M+K]+	225.990108	146.7
[M+H-H2O]+	170.024210	125.4
[M+HCOO]-	232.025151	156.4
[M+CH3COO]-	246.040801	191.7
[M+Na-2H]-	208.001616	145.6
[M]+	187.02640142	134.5
[M]-	187.02749858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe