CID 164045

3-cyano-7-ethoxycoumarin

Structural Information

Molecular Formula

C₁₂H₉NO₃

SMILES

CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N

InChI

InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3

InChIKey

YAFGHMIAFYQSCF-UHFFFAOYSA-N

Compound name

7-ethoxy-2-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 762
Patents: 215.05824 Da
Monoisotopic Mass: 2.2
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]+	216.06552	146.0
[M+Na]+	238.04746	160.3
[M+NH4]+	233.09206	151.0
[M+K]+	254.02140	150.5
[M-H]-	214.05096	142.4
[M+Na-2H]-	236.03291	149.9
[M]+	215.05769	146.3
[M]-	215.05879	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe