CID 3051101

67268-42-2

Structural Information

Molecular Formula

C₁₂H₈O₃

SMILES

C#CCOC1=CC2=C(C=C1)C=CC(=O)O2

InChI

InChI=1S/C12H8O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h1,3-6,8H,7H2

InChIKey

IEHFVZKMAOKFTR-UHFFFAOYSA-N

Compound name

7-prop-2-ynoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 38
Patents: 200.04735 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]+	201.054626	140.1
[M+Na]+	223.036568	152.9
[M-H]-	199.040074	143.8
[M+NH4]+	218.081173	157.2
[M+K]+	239.010508	148.2
[M+H-H2O]+	183.044610	128.1
[M+HCOO]-	245.045551	157.9
[M+CH3COO]-	259.061201	191.6
[M+Na-2H]-	221.022016	148.1
[M]+	200.04680142	138.4
[M]-	200.04789858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe