CID 177040

19013-07-1

Structural Information

Molecular Formula

C₁₃H₁₄O₂

SMILES

CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C

InChI

InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3

InChIKey

ZAJTXVHECZCXLH-UHFFFAOYSA-N

Compound name

1-(2,2-dimethylchromen-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 71
Patents: 202.09938 Da
Monoisotopic Mass: 3.0
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]+	203.10666	142.0
[M+Na]+	225.08860	151.2
[M-H]-	201.09210	147.8
[M+NH4]+	220.13320	163.4
[M+K]+	241.06254	150.0
[M+H-H2O]+	185.09664	136.7
[M+HCOO]-	247.09758	162.6
[M+CH3COO]-	261.11323	187.0
[M+Na-2H]-	223.07405	149.9
[M]+	202.09883	144.0
[M]-	202.09993	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe