CID 10954598

121021-88-3

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CC1(CC(=O)C2=C(O1)C=CC(=C2)C#N)C

InChI

InChI=1S/C12H11NO2/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5H,6H2,1-2H3

InChIKey

RGYKRQIZIXTZDV-UHFFFAOYSA-N

Compound name

2,2-dimethyl-4-oxo-3H-chromene-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 201.07898 Da
Monoisotopic Mass: 1.7
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]+	202.086256	141.5
[M+Na]+	224.068198	154.0
[M-H]-	200.071704	146.7
[M+NH4]+	219.112803	161.0
[M+K]+	240.042138	149.6
[M+H-H2O]+	184.076240	130.1
[M+HCOO]-	246.077181	158.8
[M+CH3COO]-	260.092831	197.6
[M+Na-2H]-	222.053646	149.0
[M]+	201.07843142	137.7
[M]-	201.07952858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe