CID 1268077

50743-40-3

Structural Information

Molecular Formula

C₁₂H₉NO₂

SMILES

CC1=CC(=C2C(=C1)C(=O)C(=CO2)C#N)C

InChI

InChI=1S/C12H9NO2/c1-7-3-8(2)12-10(4-7)11(14)9(5-13)6-15-12/h3-4,6H,1-2H3

InChIKey

CHVJARAANPAZMS-UHFFFAOYSA-N

Compound name

6,8-dimethyl-4-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 199.06332 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]+	200.07060	142.0
[M+Na]+	222.05254	157.0
[M+NH4]+	217.09714	147.5
[M+K]+	238.02648	147.0
[M-H]-	198.05604	138.9
[M+Na-2H]-	220.03799	146.2
[M]+	199.06277	142.6
[M]-	199.06387	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe