CID 688917

3-cyano-7-methoxycoumarin

Structural Information

Molecular Formula

C₁₁H₇NO₃

SMILES

COC1=CC2=C(C=C1)C=C(C(=O)O2)C#N

InChI

InChI=1S/C11H7NO3/c1-14-9-3-2-7-4-8(6-12)11(13)15-10(7)5-9/h2-5H,1H3

InChIKey

GGAFPIBJPYCFGR-UHFFFAOYSA-N

Compound name

7-methoxy-2-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 56
Patents: 201.04259 Da
Monoisotopic Mass: 1.8
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]+	202.04987	141.9
[M+Na]+	224.03181	156.3
[M+NH4]+	219.07641	147.0
[M+K]+	240.00575	146.8
[M-H]-	200.03531	138.2
[M+Na-2H]-	222.01726	146.0
[M]+	201.04204	142.2
[M]-	201.04314	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe