CID 317195

Nsc247530

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)O

InChI

InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3

InChIKey

KWZYQHQNOWRQRG-UHFFFAOYSA-N

Compound name

1-(3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 172
Patents: 218.0943 Da
Monoisotopic Mass: 1.8
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]+	219.10158	147.4
[M+Na]+	241.08352	155.8
[M-H]-	217.08702	151.7
[M+NH4]+	236.12812	167.2
[M+K]+	257.05746	153.9
[M+H-H2O]+	201.09156	142.9
[M+HCOO]-	263.09250	166.4
[M+CH3COO]-	277.10815	188.3
[M+Na-2H]-	239.06897	149.3
[M]+	218.09375	148.5
[M]-	218.09485	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe