CID 131752308

Setarin

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CC(=C)OC1=CC(=O)OC2=CC=CC=C21

InChI

InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3

InChIKey

UUTFFHNHMRSARV-UHFFFAOYSA-N

Compound name

4-prop-1-en-2-yloxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 202.06299 Da
Monoisotopic Mass: 2.5
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]+	203.070266	138.7
[M+Na]+	225.052208	148.5
[M-H]-	201.055714	144.6
[M+NH4]+	220.096813	157.9
[M+K]+	241.026148	147.0
[M+H-H2O]+	185.060250	132.7
[M+HCOO]-	247.061191	161.4
[M+CH3COO]-	261.076841	185.5
[M+Na-2H]-	223.037656	147.0
[M]+	202.06244142	142.2
[M]-	202.06353858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe