CID 12357018

58621-52-6

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC(=O)C1=CC2=C(C=C1)OCCC2

InChI

InChI=1S/C11H12O2/c1-8(12)9-4-5-11-10(7-9)3-2-6-13-11/h4-5,7H,2-3,6H2,1H3

InChIKey

BAXUMNKQKVFPNU-UHFFFAOYSA-N

Compound name

1-(3,4-dihydro-2H-chromen-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
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	135.0
[M+Na]+	199.072938	142.0
[M-H]-	175.076444	139.9
[M+NH4]+	194.117543	154.9
[M+K]+	215.046878	141.2
[M+H-H2O]+	159.080980	129.2
[M+HCOO]-	221.081921	154.7
[M+CH3COO]-	235.097571	180.6
[M+Na-2H]-	197.058386	142.5
[M]+	176.08317142	134.1
[M]-	176.08426858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe