CID 7454290

3780-33-4

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC1(CC(=O)C2=CC=CC=C2O1)C

InChI

InChI=1S/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3

InChIKey

DUTNTKTZIQAPGA-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 209
Patents: 176.08372 Da
Monoisotopic Mass: 2.0
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]+	177.090996	133.9
[M+Na]+	199.072938	143.2
[M-H]-	175.076444	139.6
[M+NH4]+	194.117543	156.3
[M+K]+	215.046878	142.2
[M+H-H2O]+	159.080980	128.8
[M+HCOO]-	221.081921	154.7
[M+CH3COO]-	235.097571	180.4
[M+Na-2H]-	197.058386	143.1
[M]+	176.08317142	134.4
[M]-	176.08426858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe