CID 3829179

4236-32-2

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c1-11(2)6-8(13)10-7(12)4-3-5-9(10)14-11/h3-5,12H,6H2,1-2H3

InChIKey

POORELMNAOVPQN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 192.07864 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]+	193.085916	137.4
[M+Na]+	215.067858	147.1
[M-H]-	191.071364	142.0
[M+NH4]+	210.112463	158.7
[M+K]+	231.041798	145.7
[M+H-H2O]+	175.075900	132.6
[M+HCOO]-	237.076841	156.8
[M+CH3COO]-	251.092491	181.2
[M+Na-2H]-	213.053306	145.5
[M]+	192.07809142	138.0
[M]-	192.07918858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe